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Search term: MF = 'C_{22}H_{42}O_{6}'
ChemSpider 2D Image | 7,16-Dihydroxydocosanedioic acid | C22H42O6

7,16-Dihydroxydocosanedioic acid

  • Molecular FormulaC22H42O6
  • Average mass402.565 Da
  • Monoisotopic mass402.298126 Da
  • ChemSpider ID398959

More details:

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

7,16-Dihydroxydocosandisäure [German] [ACD/IUPAC Name]
7,16-Dihydroxydocosanedioic acid [ACD/IUPAC Name]
Acide 7,16-dihydroxydocosanedioïque [French] [ACD/IUPAC Name]
Docosanedioic acid, 7,16-dihydroxy- [ACD/Index Name]
134507-61-2 [RN]
7,16-DiOH docosanedioic acid

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

AIDS002599 [DBID]
AIDS-002599 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 326.7±22.4 °C
Index of Refraction: 1.496
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 9.24
ACD/KOC (pH 5.5): 59.41
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 376.7±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  0.1739
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   7.39E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0187
   Biowin2 (Non-Linear Model)     :   0.6929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3587  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2970  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9872
   Biowin6 (MITI Non-Linear Model):   0.9378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6113
 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):  6.73E-011 Pa (5.05E-013 mm Hg)
  Log Koa (Koawin est  ): 18.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+004 
       Octanol/air (Koa) model:  1.33E+006 
   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 =  46.1972 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.778 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    :  924.3
      Log Koc:  2.966 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.872E+011  hours   (4.113E+010 days)
    Half-Life from Model Lake : 1.077E+013  hours   (4.487E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0688          5.56         1000       
   Water     13.2            208          1000       
   Soil      64.4            416          1000       
   Sediment  22.3            1.87e+003    0          
     Persistence Time: 548 hr

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