ChemSpider 2D Image | Methyl 5-methyl-4-phenyl-2-[(trifluoroacetyl)amino]-3-thiophenecarboxylate | C15H12F3NO3S

Methyl 5-methyl-4-phenyl-2-[(trifluoroacetyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC15H12F3NO3S
  • Average mass343.321 Da
  • Monoisotopic mass343.049011 Da
  • ChemSpider ID735017

More details:

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

3-Thiophenecarboxylic acid, 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-, methyl ester [ACD/Index Name]
5-Méthyl-4-phényl-2-[(2,2,2-trifluoroacétyl)amino]-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-methyl-4-phenyl-2-[(trifluoroacetyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-methyl-4-phenyl-2-[(trifluoracetyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
445008-04-8 [RN]
5-Methyl-4-phenyl-2-(2,2,2-trifluoro-acetylamino)-thiophene-3-carboxylic acid methyl ester
AC1LHOGR
AGN-PC-0JWV3K
AKOS003044543
MCULE-4078414526
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40709106 [DBID]
ZINC00371282 [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: 416.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.7±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 850.58
    ACD/KOC (pH 5.5): 4351.67
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 831.90
    ACD/KOC (pH 7.4): 4256.11
    Polar Surface Area: 84 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 247.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  2.066
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.440E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6308
   Biowin2 (Non-Linear Model)     :   0.8335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9607  (months      )
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2703
 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):  3.17E-005 Pa (2.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0945 
       Octanol/air (Koa) model:  5.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1034 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2776
      Log Koc:  3.443 

 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 = 2.471 (BCF = 296)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.534E+007  hours   (3.139E+006 days)
    Half-Life from Model Lake : 8.218E+008  hours   (3.424E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000387        6.4          1000       
   Water     8.34            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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