ChemSpider 2D Image | Methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[2-(2-methylphenyl)hydrazino]propanoate | C18H17F4N3O3

Methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[2-(2-methylphenyl)hydrazino]propanoate

  • Molecular FormulaC18H17F4N3O3
  • Average mass399.340 Da
  • Monoisotopic mass399.120605 Da
  • ChemSpider ID4369700

More details:

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

3,3,3-Trifluoro-2-[(4-fluorobenzoyl)amino]-2-[2-(2-méthylphényl)hydrazino]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[2-(2-methylphenyl)hydrazino]propanoate [ACD/IUPAC Name]
Methyl-3,3,3-trifluor-2-[(4-fluorbenzoyl)amino]-2-[2-(2-methylphenyl)hydrazino]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]-, methyl ester [ACD/Index Name]
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[N'-(o-tolyl)hydrazino]propionic acid methyl ester
489419-81-0 [RN]
AC1NQJTU
AGN-PC-0K8JJN
AKOS003295963
CHEMBL1604009
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2959/0124609 [DBID]
AG-389/15452909 [DBID]
MLS000325082 [DBID]
SMR000163422 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 420.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.0±28.7 °C
    Index of Refraction: 1.553
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.97
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1036.63
    ACD/KOC (pH 5.5): 5013.62
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1035.85
    ACD/KOC (pH 7.4): 5009.87
    Polar Surface Area: 79 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 292.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-010  (Modified Grain method)
    Subcooled liquid VP: 7.11E-008 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):  3.708
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5179
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1958  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1338
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1090
 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):  9.48E-006 Pa (7.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  67.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8727 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.138E+004
      Log Koc:  4.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.934 (BCF = 85.83)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.022E+009  hours   (2.092E+008 days)
    Half-Life from Model Lake : 5.478E+010  hours   (2.283E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       7.62e-006       4.68         1000       
   Water     5.01            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.436           3.89e+004    0          
     Persistence Time: 7.45e+003 hr

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