ChemSpider 2D Image | Methyl 2-{[(1Z)-4,4,4-trifluoro-2-(4-methylbenzoyl)-3-oxo-1-buten-1-yl]amino}benzoate | C20H16F3NO4

Methyl 2-{[(1Z)-4,4,4-trifluoro-2-(4-methylbenzoyl)-3-oxo-1-buten-1-yl]amino}benzoate

  • Molecular FormulaC20H16F3NO4
  • Average mass391.341 Da
  • Monoisotopic mass391.103149 Da
  • ChemSpider ID1609258

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(1Z)-4,4,4-Trifluoro-2-(4-méthylbenzoyl)-3-oxo-1-butén-1-yl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1Z)-4,4,4-trifluoro-2-(4-methylbenzoyl)-3-oxo-1-buten-1-yl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(1Z)-4,4,4-trifluoro-2-(4-methylbenzoyl)-3-oxo-1-buten-1-yl]amino}benzoate [ACD/IUPAC Name]
Methyl 2-{[(1Z)-4,4,4-trifluoro-2-(4-methylbenzoyl)-3-oxobut-1-en-1-yl]amino}benzoate
Methyl-2-{[(1Z)-4,4,4-trifluor-2-(4-methylbenzoyl)-3-oxo-1-buten-1-yl]amino}benzoat [German] [ACD/IUPAC Name]
(Z)-methyl 2-((4,4,4-trifluoro-2-(4-methylbenzoyl)-3-oxobut-1-en-1-yl)amino)benzoate
methyl 2-({(1Z)-4,4,4-trifluoro-2-[(4-methylphenyl)carbonyl]-3-oxobut-1-enyl}amino)benzoate
methyl 2-{[(1Z)-4,4,4-trifluoro-2-[(Z)-4-methylbenzoyl]-3-oxobut-1-en-1-yl]amino}benzoate

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

ZINC02712879 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 462.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4176.96
ACD/KOC (pH 5.5): 13595.81
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4176.96
ACD/KOC (pH 7.4): 13595.81
Polar Surface Area: 72 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 295.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.9521
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9095 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.139E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0496
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7068  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1353
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3420
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 16.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  6.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1230 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.654 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  808.9
      Log Koc:  2.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.671 (BCF = 46.84)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.933E+010  hours   (3.305E+009 days)
    Half-Life from Model Lake : 8.654E+011  hours   (3.606E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       7.38e-008       6.98         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr

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