ChemSpider 2D Image | 2-Methylicosanoic acid | C21H42O2

2-Methylicosanoic acid

  • Molecular FormulaC21H42O2
  • Average mass326.557 Da
  • Monoisotopic mass326.318481 Da
  • ChemSpider ID134369

More details:






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

2-Methylicosanoic acid [ACD/IUPAC Name]
2-Methylicosansäure [German] [ACD/IUPAC Name]
Acide 2-méthylicosanoïque [French] [ACD/IUPAC Name]
Eicosanoic acid, 2-methyl- [ACD/Index Name]
22890-19-3 [RN]
2-methyleicosanoic acid
Eicosanoic acid, methyl-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 443.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±6.0 kJ/mol
Flash Point: 251.2±8.2 °C
Index of Refraction: 1.457
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.63
ACD/LogD (pH 5.5): 8.29
ACD/BCF (pH 5.5): 768148.38
ACD/KOC (pH 5.5): 344519.88
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 12430.35
ACD/KOC (pH 7.4): 5575.10
Polar Surface Area: 37 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 370.2±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) =  9.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  0.0002226
       log Kow used: 9.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044013 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 :   1.19E-004  atm-m3/mole
   Group Method:   3.22E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.34  (KowWin est)
  Log Kaw used:  -2.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7732
   Biowin2 (Non-Linear Model)     :   0.7023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1404  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7120
   Biowin6 (MITI Non-Linear Model):   0.8135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8220
 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):  0.000637 Pa (4.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4018 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.564E+004
      Log Koc:  4.817 

 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: 9.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000322 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5.13  hours
    Half-Life from Model Lake :      207.5  hours   (8.645 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.304           9.72         1000       
   Water     3.69            360          1000       
   Soil      28.8            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.27e+003 hr




                    

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