ChemSpider 2D Image | Ethyl [(3,4-difluorophenyl)amino](oxo)acetate | C10H9F2NO3

Ethyl [(3,4-difluorophenyl)amino](oxo)acetate

  • Molecular FormulaC10H9F2NO3
  • Average mass229.180 Da
  • Monoisotopic mass229.055054 Da
  • ChemSpider ID1691076

More details:

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

[(3,4-Difluorophényl)amino](oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
333441-81-9 [RN]
Acetic acid, 2-[(3,4-difluorophenyl)amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl [(3,4-difluorophenyl)amino](oxo)acetate [ACD/IUPAC Name]
Ethyl 2-[(3,4-difluorophenyl)amino]-2-oxoacetate
Ethyl-[(3,4-difluorphenyl)amino](oxo)acetat [German] [ACD/IUPAC Name]
[333441-81-9] [RN]
acetic acid, [(3,4-difluorophenyl)amino]oxo-, ethyl ester
BS-4346
ethyl [(3,4-difluorophenyl)carbamoyl]formate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02930527 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.528
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.05
    ACD/KOC (pH 5.5): 206.76
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.96
    ACD/KOC (pH 7.4): 205.10
    Polar Surface Area: 55 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 167.4±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  3968
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.500E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5972
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9648  (months      )
   Biowin4 (Primary Survey Model) :   3.9784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6099
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1002
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 9.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.00042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6977 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.58
      Log Koc:  1.456 

 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 = 0.102 (BCF = 1.264)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.646E+006  hours   (2.352E+005 days)
    Half-Life from Model Lake : 6.159E+007  hours   (2.566E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00166         13           1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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