ChemSpider 2D Image | Isopropyl (13Z)-13-docosenoate | C25H48O2

Isopropyl (13Z)-13-docosenoate

  • Molecular FormulaC25H48O2
  • Average mass380.647 Da
  • Monoisotopic mass380.365417 Da
  • ChemSpider ID4941012
  • Double-bond stereo - Double-bond stereo


More details:






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

(13Z)-13-Docosénoate d'isopropyle [French] [ACD/IUPAC Name]
13-Docosenoic acid, 1-methylethyl ester, (13Z)- [ACD/Index Name]
234-039-1 [EINECS]
Isopropyl (13Z)-13-docosenoate [ACD/IUPAC Name]
Isopropyl (13Z)-docos-13-enoate
Isopropyl-(13Z)-13-docosenoat [German] [ACD/IUPAC Name]
10507-50-3 [RN]
isopropyl (Z)-docos-13-enoate
isopropyl erucate
Isopropyl(Z)-docos-13-enoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 446.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 79.0±18.5 °C
Index of Refraction: 1.458
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 11.16
ACD/LogD (pH 5.5): 9.79
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5064209.50
ACD/LogD (pH 7.4): 9.79
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5064209.50
Polar Surface Area: 26 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 438.7±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) =  10.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-007  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  2.024e-006
       log Kow used: 10.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2932e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-002  atm-m3/mole
   Group Method:   9.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.909E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.89  (KowWin est)
  Log Kaw used:  0.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8489
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7758
   Biowin6 (MITI Non-Linear Model):   0.8493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6064
 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):  0.000472 Pa (3.54E-006 mm Hg)
  Log Koa (Koawin est  ): 10.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00636 
       Octanol/air (Koa) model:  0.00593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.187 
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5911 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.1911 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.408 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): 0.262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.06E+006
      Log Koc:  6.314 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.003  hours
    Half-Life from Model Lake :      185.4  hours   (7.727 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       0.0471          1.25         1000       
   Water     3.74            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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