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ChemSpider 2D Image | Sterculic Acid methyl ester | C20H36O2

Sterculic Acid methyl ester

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID103129

More details:

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

1-Cyclopropene-1-octanoic acid, 2-octyl-, methyl ester [ACD/Index Name]
2-Octyl-1-cyclopropene-1-octanoic acid methyl ester
3220-60-8 [RN]
8-(2-Octyl-1-cyclopropén-1-yl)octanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-octylcyclopropene-1-octanoate
Methyl 8-(2-octyl-1-cyclopropen-1-yl)octanoate [ACD/IUPAC Name]
Methyl-8-(2-octyl-1-cyclopropen-1-yl)octanoat [German] [ACD/IUPAC Name]
Sterculic Acid methyl ester
[3220-60-8] [RN]
1-cyclopropene-1-octanoic acid2-octyl-methylestersterculate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 677 [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: 384.8±21.0 °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: 98.8±20.4 °C
Index of Refraction: 1.472
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 7.98
ACD/BCF (pH 5.5): 687384.44
ACD/KOC (pH 5.5): 524611.31
ACD/LogD (pH 7.4): 7.98
ACD/BCF (pH 7.4): 687384.44
ACD/KOC (pH 7.4): 524611.31
Polar Surface Area: 26 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 335.7±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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-006  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  0.000595
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-002  atm-m3/mole
   Group Method:   1.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.864E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8504
   Biowin6 (MITI Non-Linear Model):   0.9132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7749
 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):  0.00755 Pa (5.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000398 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3366 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+005
      Log Koc:  5.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.246 (BCF = 17.61)
       log Kow used: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.309  hours
    Half-Life from Model Lake :      172.5  hours   (7.186 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00799         0.206        1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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