ChemSpider 2D Image | Ethyl Ricinoleate | C20H38O3

Ethyl Ricinoleate

  • Molecular FormulaC20H38O3
  • Average mass326.514 Da
  • Monoisotopic mass326.282104 Da
  • ChemSpider ID4941968
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(9Z,12R)-12-Hydroxy-9-octadécénoate d'éthyle [French] [ACD/IUPAC Name]
259-462-9 [EINECS]
55066-53-0 [RN]
9-Octadecenoic acid, 12-hydroxy-, ethyl ester, (9Z,12R)- [ACD/Index Name]
Ethyl (9Z,12R)-12-hydroxy-9-octadecenoate [ACD/IUPAC Name]
Ethyl (9Z,12R)-12-hydroxyoctadec-9-enoate
Ethyl Ricinoleate
Ethyl-(9Z,12R)-12-hydroxy-9-octadecenoat [German] [ACD/IUPAC Name]
Ricinoleic acid ethyl ester
(12R)-hydroxy-(9Z)-octadecenoic acid, ethyl ester
More...

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

G8Y3BN2GRW [DBID]
R2126_SIGMA [DBID]
UNII:G8Y3BN2GRW [DBID]
UNII-G8Y3BN2GRW [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 425.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 159.1±16.8 °C
Index of Refraction: 1.466
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52638.03
ACD/KOC (pH 5.5): 83385.05
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52638.03
ACD/KOC (pH 7.4): 83385.05
Polar Surface Area: 47 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 353.6±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-007 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):  0.03103
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-007  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.475E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -4.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0334
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0761  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9000
   Biowin6 (MITI Non-Linear Model):   0.9282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7148
 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):  3.05E-005 Pa (2.29E-007 mm Hg)
  Log Koa (Koawin est  ): 11.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0983 
       Octanol/air (Koa) model:  0.0804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.78 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1616 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.7616 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.384 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5642
      Log Koc:  3.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.166 (BCF = 1465)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5318  hours   (221.6 days)
    Half-Life from Model Lake : 5.817E+004  hours   (2424 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0464          1.24         1000       
   Water     4.2             360          1000       
   Soil      29.8            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

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