ChemSpider 2D Image | 19-Methylhenicosanoic acid | C22H44O2

19-Methylhenicosanoic acid

  • Molecular FormulaC22H44O2
  • Average mass340.584 Da
  • Monoisotopic mass340.334137 Da
  • ChemSpider ID4471744

More details:

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

19-Methylheneicosanoic Acid
19-Methylhenicosanoic acid [ACD/IUPAC Name]
19-Methylhenicosansäure [German] [ACD/IUPAC Name]
Acide 19-méthylhénicosanoïque [French] [ACD/IUPAC Name]
Heneicosanoic acid, 19-methyl- [ACD/Index Name]
19-methyl-heneicosanoic acid
36332-94-2 [RN]
S9552HTZ3P

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

LMFA01020227 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 456.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 259.3±8.2 °C
Index of Refraction: 1.458
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.16
ACD/LogD (pH 5.5): 8.08
ACD/BCF (pH 5.5): 523006.16
ACD/KOC (pH 5.5): 256215.61
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 8390.33
ACD/KOC (pH 7.4): 4110.34
Polar Surface Area: 37 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 386.7±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) =  9.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  6.988e-005
       log Kow used: 9.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001333 mg/L

 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:   3.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.862E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.84  (KowWin est)
  Log Kaw used:  -2.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.2342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7197
   Biowin6 (MITI Non-Linear Model):   0.8172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1657
 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):  0.000332 Pa (2.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  0.263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4088 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+005
      Log Koc:  5.074 

 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: 9.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.936  hours
    Half-Life from Model Lake :      208.6  hours   (8.691 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       0.273           9.04         1000       
   Water     3.67            360          1000       
   Soil      29.3            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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