ChemSpider 2D Image | Methyl 8-anilino-8-oxooctanoate | C15H21NO3

Methyl 8-anilino-8-oxooctanoate

  • Molecular FormulaC15H21NO3
  • Average mass263.332 Da
  • Monoisotopic mass263.152130 Da
  • ChemSpider ID9440531

More details:

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

162853-41-0 [RN]
8-Anilino-8-oxooctanoate de méthyle [French] [ACD/IUPAC Name]
methyl 7-(phenylcarbamoyl)heptanoate
Methyl 7-phenylcarbamoylheptanoate
Methyl 8-anilino-8-oxooctanoate [ACD/IUPAC Name]
Methyl-8-anilino-8-oxooctanoat [German] [ACD/IUPAC Name]
Octanoic acid, 8-oxo-8-(phenylamino)-, methyl ester [ACD/Index Name]
7-Phenylcarbamoyl-heptanoic acid methyl ester
8-oxo-8-(phenylamino)octanoic methyl ester
METHYL 7-PHENYLCARBAMOYLHEPTANATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 425.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.2±24.0 °C
    Index of Refraction: 1.531
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.51
    ACD/KOC (pH 5.5): 709.74
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.52
    ACD/KOC (pH 7.4): 709.74
    Polar Surface Area: 55 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 241.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  45.25
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -8.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1346
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7371
   Biowin6 (MITI Non-Linear Model):   0.8104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2575
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000524 Pa (3.93E-006 mm Hg)
  Log Koa (Koawin est  ): 11.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00573 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5714 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.1
      Log Koc:  2.629 

 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 = 1.684 (BCF = 48.28)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+007  hours   (6.533E+005 days)
    Half-Life from Model Lake :  1.71E+008  hours   (7.127E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.000576        11.4         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.357           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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