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ChemSpider 2D Image | Ethyl (10Z)-2-oxo-10-nonadecenoate | C21H38O3

Ethyl (10Z)-2-oxo-10-nonadecenoate

  • Molecular FormulaC21H38O3
  • Average mass338.525 Da
  • Monoisotopic mass338.282104 Da
  • ChemSpider ID7994994

  • Double-bond stereo - Double-bond stereo

More details:

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

(10Z)-2-Oxo-10-nonadécénoate d'éthyle [French] [ACD/IUPAC Name]
10-Nonadecenoic acid, 2-oxo-, ethyl ester, (10Z)- [ACD/Index Name]
Ethyl (10Z)-2-oxo-10-nonadecenoate [ACD/IUPAC Name]
Ethyl-(10Z)-2-oxo-10-nonadecenoat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457814/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 432.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 189.9±20.1 °C
Index of Refraction: 1.460
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 7.77
ACD/BCF (pH 5.5): 470336.91
ACD/KOC (pH 5.5): 399836.53
ACD/LogD (pH 7.4): 7.77
ACD/BCF (pH 7.4): 470336.91
ACD/KOC (pH 7.4): 399836.53
Polar Surface Area: 43 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 369.4±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-007  (Modified Grain method)
    Subcooled liquid VP: 9.07E-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):  0.005396
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.711E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -2.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8690
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8032
   Biowin6 (MITI Non-Linear Model):   0.8503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7739
 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):  0.00121 Pa (9.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0822 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.0874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7349 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.3349 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.610 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.470 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): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.847E+004
      Log Koc:  4.454 

 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 = 3.068 (BCF = 1169)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.07  hours
    Half-Life from Model Lake :      329.6  hours   (13.73 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0502          1.28         1000       
   Water     4.04            360          1000       
   Soil      28.9            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.2e+003 hr

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