ChemSpider 2D Image | 2-[(Allylcarbamoyl)amino]-2-oxoethyl 2-amino-4-(trifluoromethyl)benzoate | C14H14F3N3O4

2-[(Allylcarbamoyl)amino]-2-oxoethyl 2-amino-4-(trifluoromethyl)benzoate

  • Molecular FormulaC14H14F3N3O4
  • Average mass345.274 Da
  • Monoisotopic mass345.093628 Da
  • ChemSpider ID7190271

More details:

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

2-[(Allylcarbamoyl)amino]-2-oxoethyl 2-amino-4-(trifluoromethyl)benzoate [ACD/IUPAC Name]
2-[(Allylcarbamoyl)amino]-2-oxoethyl-2-amino-4-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
2-Amino-4-(trifluorométhyl)benzoate de 2-[(allylcarbamoyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-4-(trifluoromethyl)-, 2-oxo-2-[[(2-propen-1-ylamino)carbonyl]amino]ethyl ester [ACD/Index Name]

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

ZINC07783619 [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: 1.525
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.63
ACD/KOC (pH 5.5): 951.03
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.17
ACD/KOC (pH 7.4): 937.41
Polar Surface Area: 111 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 252.6±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  1.708
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.794E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0032
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9284  (months      )
   Biowin4 (Primary Survey Model) :   3.1958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0652
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2752
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  2.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5162 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  404.1
      Log Koc:  2.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.204E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.663  days   
  Kb Half-Life at pH 7:      66.632  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.535 (BCF = 342.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+011  hours   (1.421E+010 days)
    Half-Life from Model Lake :  3.72E+012  hours   (1.55E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       4.5e-006        5.38         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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