ChemSpider 2D Image | Etidronic acid | C2H8O7P2

Etidronic acid

  • Molecular FormulaC2H8O7P2
  • Average mass206.028 Da
  • Monoisotopic mass205.974518 Da
  • ChemSpider ID3189

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1-Hydroxy-1,1-ethandiyl)bis(phosphonsäure) [German] [ACD/IUPAC Name]
(1-Hydroxy-1,1-ethanediyl)bis(phosphonic acid) [ACD/IUPAC Name]
(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)
(1-Hydroxyethylidene)-1,1-diphosphonic acid
1-Hydroxyethane-1,1,-diphosphonic acid
1-Hydroxyethylidenediphosphonic acid
220-552-8 [EINECS]
2809-21-4 [RN]
Acide (1-hydroxy-1,1-éthanediyl)bis(phosphonique) [French] [ACD/IUPAC Name]
acide etidronique [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1789291 [DBID]
2758 [DBID]
CHEBI:4907 [DBID]
DEQUEST 2010 [DBID] [Trade name]
M2F465ROXU [DBID]
SZ8562100 [DBID]
1000SL [DBID]
54342_FLUKA [DBID]
911 [DBID]
AIDS071010 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      light beige powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Drug; Food Toxin; Antineoplastic Agent; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Osteoporosis Prophylactic; Metabolite; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3483
      ORL-MUS LD50 1800 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      26-36/37/39-45 Alfa Aesar 43502
      34 Alfa Aesar 43502
      8 Alfa Aesar 43502
      Danger Alfa Aesar 43502
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 43502
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar 43502
      H314-H302 Alfa Aesar 43502
      M05BA01 Wikidata Q2758338
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 43502
      Safety glasses. OU Chemical Safety Data (No longer updated) More details

    • Target Organs:

      ATPase inhibitor; HAP antagonist;PTPase inhibitor TargetMol T0308

    • Chemical Class:

      A 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4907, CHEBI:4907

    • Bio Activity:

      Etidronic acid is a bisphosphonate used in detergents, water treatment, cosmetics and pharmaceutical treatment. MedChem Express
      Etidronic acid is a bisphosphonate used in detergents, water treatment, cosmetics and pharmaceutical treatment.; Target: Others; Etidronic Acid is a chelating agent and may be added to bind to or counter the effects of substances such as arsenic, iron, or other metal ions that can occur in the presence of some soaps. MedChem Express HY-B0302
      Etidronic acid is a bisphosphonate used in detergents, water treatment, cosmetics and pharmaceutical treatment.;Target: Etidronic Acid is a chelating agent and may be added to bind to or counter the effects of substances such as arsenic, iron, or other metal ions that can occur in the presence of some soaps. Etidronic acid also acts to retard oxidation of fatty acids. For clarification, a chelator, or chelating agent is a binding component added to many cosmetics, beauty products, and water softeners to form multiple bonds with a single metal ion and neutralize it. MedChem Express HY-B0302
      Membrane Transporter/Ion Channel;Metabolism TargetMol T0308
      Others MedChem Express HY-B0302
      V-type proton ATPase catalytic subunit; HAP; PTPase S TargetMol T0308

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.1±0.1 g/cm3
Boiling Point: 578.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 303.8±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -3.54
ACD/LogD (pH 5.5): -8.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 139.3±3.0 dyne/cm
Molar Volume: 97.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.455e+005
       log Kow used: -0.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.9e+005 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  690000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -23.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.1624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1672
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.65E-008 Pa (4.99E-010 mm Hg)
  Log Koa (Koawin est  ): 22.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.1 
       Octanol/air (Koa) model:  9.51E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2168 E-12 cm3/molecule-sec
      Half-Life =     8.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   105.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.81
      Log Koc:  1.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.584E+021  hours   (3.577E+020 days)
    Half-Life from Model Lake : 9.365E+022  hours   (3.902E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37e-015       211          1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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