ChemSpider 2D Image | MFCD00026667 | C20H38O2

MFCD00026667

  • Molecular FormulaC20H38O2
  • Average mass310.514 Da
  • Monoisotopic mass310.287170 Da
  • ChemSpider ID59467

More details:

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

111-63-7 [RN]
203-890-0 [EINECS]
MFCD00026667
Octadecanoic acid, ethenyl ester [ACD/Index Name]
Stéarate de vinyle [French] [ACD/IUPAC Name]
Stearic acid, vinyl ester
Stearic acid, vinyl ester (8CI)
Vinyl stearate [ACD/IUPAC Name]
Vinylstearat [German] [ACD/IUPAC Name]
(3-amino-5-cyano-phenyl)boronic acid
More...

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

F6L6TFV7BX [DBID]
436208_ALDRICH [DBID]
AI3-23120 [DBID]
NSC 20891 [DBID]
NSC20891 [DBID]
NSC5641 [DBID]
UNII:F6L6TFV7BX [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: 385.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 138.6±8.6 °C
Index of Refraction: 1.451
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1272851.75
ACD/LogD (pH 7.4): 8.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1272851.75
Polar Surface Area: 26 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 357.2±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-005  (Modified Grain method)
    Subcooled liquid VP: 7.75E-005 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):  0.0004961
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036308 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-001  atm-m3/mole
   Group Method:   7.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  0.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8823
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9417
   Biowin6 (MITI Non-Linear Model):   0.9519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8059
 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):  0.0103 Pa (7.75E-005 mm Hg)
  Log Koa (Koawin est  ): 7.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  2.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.00171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7549 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.688 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+005
      Log Koc:  5.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.336E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.060  days   
  Kb Half-Life at pH 7:       1.644  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.138 (BCF = 13.74)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.812  hours
    Half-Life from Model Lake :      167.5  hours   (6.98 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           5.2          1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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