ChemSpider 2D Image | Methyl (2E)-4-acetoxy-2-(hydroxyimino)-3-oxooctadecanoate | C21H37NO6

Methyl (2E)-4-acetoxy-2-(hydroxyimino)-3-oxooctadecanoate

  • Molecular FormulaC21H37NO6
  • Average mass399.522 Da
  • Monoisotopic mass399.262085 Da
  • ChemSpider ID10000166

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Acétoxy-2-(hydroxyimino)-3-oxooctadécanoate de méthyle [French] [ACD/IUPAC Name]
Methyl (2E)-4-acetoxy-2-(hydroxyimino)-3-oxooctadecanoate [ACD/IUPAC Name]
Methyl-(2E)-4-acetoxy-2-(hydroxyimino)-3-oxooctadecanoat [German] [ACD/IUPAC Name]
Octadecanoic acid, 4-(acetyloxy)-2-(hydroxyimino)-3-oxo-, methyl ester, (2E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 502.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 257.5±30.7 °C
Index of Refraction: 1.488
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 83961.63
ACD/KOC (pH 5.5): 115495.57
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 25465.51
ACD/KOC (pH 7.4): 35029.74
Polar Surface Area: 102 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 36.9±7.0 dyne/cm
Molar Volume: 374.7±7.0 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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-009 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):  0.0009293
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.710E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0210
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8725  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9217
   Biowin6 (MITI Non-Linear Model):   0.9055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4035
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4632 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8340
      Log Koc:  3.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.701E-002  L/mol-sec
  Kb Half-Life at pH 8:      82.693  days   
  Kb Half-Life at pH 7:       2.264  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.439 (BCF = 274.9)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.288E+006  hours   (3.87E+005 days)
    Half-Life from Model Lake : 1.013E+008  hours   (4.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.144           10.5         1000       
   Water     3.46            360          1000       
   Soil      35.5            720          1000       
   Sediment  60.9            3.24e+003    0          
     Persistence Time: 1.44e+003 hr

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