ChemSpider 2D Image | ethyl N-(3-oxo-2-{2-[4-(trifluoromethyl)phenyl]hydrazono}butanoyl)carbamate | C14H14F3N3O4

ethyl N-(3-oxo-2-{2-[4-(trifluoromethyl)phenyl]hydrazono}butanoyl)carbamate

  • Molecular FormulaC14H14F3N3O4
  • Average mass345.274 Da
  • Monoisotopic mass345.093628 Da
  • ChemSpider ID20174317

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2E)-3-Oxo-2-{[4-(trifluorométhyl)phényl]hydrazono}butanoyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(2E)-1,3-dioxo-2-[2-[4-(trifluoromethyl)phenyl]hydrazinylidene]butyl]-, ethyl ester [ACD/Index Name]
Ethyl [(2E)-3-oxo-2-{[4-(trifluoromethyl)phenyl]hydrazono}butanoyl]carbamate [ACD/IUPAC Name]
ethyl N-(3-oxo-2-{2-[4-(trifluoromethyl)phenyl]hydrazono}butanoyl)carbamate
Ethyl-[(2E)-3-oxo-2-{[4-(trifluormethyl)phenyl]hydrazono}butanoyl]carbamat [German] [ACD/IUPAC Name]
ETHYL N-(3-OXO-2-(2-(4-(TRIFLUOROMETHYL)PHENYL)HYDRAZONO)BUTANOYL)CARBAMATE

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: 1.521
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 75.89
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.61
Polar Surface Area: 97 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 254.3±7.0 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  102.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  563.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.187E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0696
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9007  (months      )
   Biowin4 (Primary Survey Model) :   3.0530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0621
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0707
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3268 E-12 cm3/molecule-sec
      Half-Life =     0.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.8
      Log Koc:  2.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.656  days   
  Kb Half-Life at pH 7:     216.562  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.933 (BCF = 8.58)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.99E+008  hours   (2.079E+007 days)
    Half-Life from Model Lake : 5.444E+009  hours   (2.268E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000149        19.3         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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