ChemSpider 2D Image | Pentetic acid | C14H23N3O10

Pentetic acid

  • Molecular FormulaC14H23N3O10
  • Average mass393.346 Da
  • Monoisotopic mass393.138336 Da
  • ChemSpider ID2945

More details:

Featured data source
The Merck Index Online

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

(Carboxymethylimino)bis(ethylenenitrilo)tetraacetic acid
1810219 [Beilstein]
2,2',2'',2''',2''''-(1,2-Ethanediylnitrilo)pentaacetic acid
2-[BIS({2-[BIS(CARBOXYMETHYL)AMINO]ETHYL})AMINO]ACETIC ACID
200-652-8 [EINECS]
67-43-6 [RN]
Acide pentetique [French] [INN]
Acido pentetico [Spanish] [INN]
Acidum penteticum [Latin]
Clewat DA [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6596 [DBID]
7A314HQM0I [DBID]
MB8205000 [DBID]
32318_FLUKA [DBID]
32319_FLUKA [DBID]
AIDS159838 [DBID]
AIDS-159838 [DBID]
BPBio1_000994 [DBID]
BRN 1810219 [DBID]
BSPBio_000902 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 721.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 114.7±6.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -6.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 86.0±3.0 dyne/cm
Molar Volume: 254.5±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) =  -4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-016  (Modified Grain method)
    Subcooled liquid VP: 3.87E-013 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):  4.433e+005
       log Kow used: -4.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4800 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  4800.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.91  (KowWin est)
  Log Kaw used:  -28.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3080
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3885  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3441  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6380
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2207
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.16E-011 Pa (3.87E-013 mm Hg)
  Log Koa (Koawin est  ): 23.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E+004 
       Octanol/air (Koa) model:  6.49E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.9094 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.912 Min
   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    :  2.483E+004
      Log Koc:  4.395 

 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: -4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+027  hours   (4.244E+025 days)
    Half-Life from Model Lake : 1.111E+028  hours   (4.63E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.62e-016       0.93         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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