ChemSpider 2D Image | behenic acid | C22H44O2

behenic acid

  • Molecular FormulaC22H44O2
  • Average mass340.584 Da
  • Monoisotopic mass340.334137 Da
  • ChemSpider ID7923

More details:



Featured data source



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

112-85-6 [RN]
Acide docosanoïque [French] [ACD/IUPAC Name]
ácido beénico [Portuguese]
behenic acid [Wiki]
Behensaeure [German]
Docosanoic acid [ACD/Index Name] [ACD/IUPAC Name]
Docosansäure [German] [ACD/IUPAC Name]
n-docosanoic acid
1-Docosanoate
behenate
More...

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

11909_FLUKA [DBID]
216941_ALDRICH [DBID]
AI3-52709 [DBID]
B 95 [DBID]
C08281 [DBID]
CHEBI:28941 [DBID]
HSDB 5578 [DBID]
LMFA01010022 [DBID]
NSC 32364 [DBID]
NSC2325 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 391.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 176.3±12.5 °C
Index of Refraction: 1.459
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.34
ACD/LogD (pH 5.5): 8.85
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 674186.69
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 32418.10
ACD/KOC (pH 7.4): 10815.64
Polar Surface Area: 37 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 386.3±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) =  9.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-007  (Modified Grain method)
    MP  (exp database):  81 deg C
    BP  (exp database):  306 @ 60 mm Hg deg C
    Subcooled liquid VP: 1.67E-006 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):  6.048e-005
       log Kow used: 9.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (10 deg C)
        Exper. Ref:  HEDOC

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9539e-005 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  HEDOC

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-004  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.623E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.91  (KowWin est)
  Log Kaw used:  -2.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.6590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1094  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8688
   Biowin6 (MITI Non-Linear Model):   0.9196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1454
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1326 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+005
      Log Koc:  5.131 

 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: 9.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.559  hours
    Half-Life from Model Lake :      215.4  hours   (8.974 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.3             9.12         1000       
   Water     3.72            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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