ChemSpider 2D Image | 2-Anilino-2-oxoethyl N-[2-nitro-4-(trifluoromethyl)phenyl]alaninate | C18H16F3N3O5

2-Anilino-2-oxoethyl N-[2-nitro-4-(trifluoromethyl)phenyl]alaninate

  • Molecular FormulaC18H16F3N3O5
  • Average mass411.332 Da
  • Monoisotopic mass411.104218 Da
  • ChemSpider ID17381622

More details:

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

2-Anilino-2-oxoethyl N-[2-nitro-4-(trifluoromethyl)phenyl]alaninate [ACD/IUPAC Name]
2-Anilino-2-oxoethyl-N-[2-nitro-4-(trifluormethyl)phenyl]alaninat [German] [ACD/IUPAC Name]
Alanine, N-[2-nitro-4-(trifluoromethyl)phenyl]-, 2-oxo-2-(phenylamino)ethyl ester [ACD/Index Name]
N-[2-Nitro-4-(trifluorométhyl)phényl]alaninate de 2-anilino-2-oxoéthyle [French] [ACD/IUPAC Name]
(PHENYLCARBAMOYL)METHYL 2-{[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]AMINO}PROPANOATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 296.9±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 606.19
ACD/KOC (pH 5.5): 3415.02
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 606.19
ACD/KOC (pH 7.4): 3415.02
Polar Surface Area: 113 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 285.1±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-011  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  1.777
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0049
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5807  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2695
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8165
 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):  8.55E-007 Pa (6.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51 
       Octanol/air (Koa) model:  263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3692 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.542E+004
      Log Koc:  4.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.074E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.659  days   
  Kb Half-Life at pH 7:       2.044  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.154 (BCF = 142.7)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+010  hours   (4.229E+008 days)
    Half-Life from Model Lake : 1.107E+011  hours   (4.613E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       4.18e-005       12.6         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

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