ChemSpider 2D Image | MFCD00086411 | C11H13NO3

MFCD00086411

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID195284

More details:

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

4-Anilino-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
5430-83-1 [RN]
Butanoic acid, 4-oxo-4-(phenylamino)-, methyl ester [ACD/Index Name]
Methyl 4-anilino-4-oxobutanoate [ACD/IUPAC Name]
methyl 4-anilino-4-oxobutanoate|METHYL 3-(PHENYLCARBAMOYL)-PROPIONATE
Methyl-4-anilino-4-oxobutanoat [German] [ACD/IUPAC Name]
MFCD00086411
6290-16-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1077313/
methyl 3-(N-phenylcarbamoyl)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC13430 [DBID]
TimTec1_002864 [DBID]
ZINC00142072 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.4±23.2 °C
Index of Refraction: 1.553
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.97
ACD/KOC (pH 5.5): 139.77
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 139.78
Polar Surface Area: 55 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 175.5±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-006  (Modified Grain method)
    Subcooled liquid VP: 5.22E-005 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):  4341
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3623.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.827E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -9.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1613
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7063
   Biowin6 (MITI Non-Linear Model):   0.7948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1535
 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):  0.00696 Pa (5.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.00415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6249 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.74
      Log Koc:  1.565 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.171 (BCF = 1.483)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.322E+007  hours   (1.801E+006 days)
    Half-Life from Model Lake : 4.715E+008  hours   (1.965E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000438        17.6         1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 618 hr

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