ChemSpider 2D Image | 4-Amino-5-(3,4-dimethoxybenzoyl)-2-{[3-(trifluoromethyl)phenyl]amino}-3-thiophenecarbonitrile | C21H16F3N3O3S

4-Amino-5-(3,4-dimethoxybenzoyl)-2-{[3-(trifluoromethyl)phenyl]amino}-3-thiophenecarbonitrile

  • Molecular FormulaC21H16F3N3O3S
  • Average mass447.430 Da
  • Monoisotopic mass447.086456 Da
  • ChemSpider ID866492

More details:

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

3-Thiophenecarbonitrile, 4-amino-5-(3,4-dimethoxybenzoyl)-2-[[3-(trifluoromethyl)phenyl]amino]- [ACD/Index Name]
4-Amino-5-(3,4-dimethoxybenzoyl)-2-{[3-(trifluormethyl)phenyl]amino}-3-thiophencarbonitril [German] [ACD/IUPAC Name]
4-Amino-5-(3,4-dimethoxybenzoyl)-2-{[3-(trifluoromethyl)phenyl]amino}-3-thiophenecarbonitrile [ACD/IUPAC Name]
4-Amino-5-(3,4-diméthoxybenzoyl)-2-{[3-(trifluorométhyl)phényl]amino}-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
4-Amino-5-(3,4-dimethoxybenzoyl)-2-{[3-(trifluoromethyl)phenyl]amino}thiophene-3-carbonitrile
384799-06-8 [RN]
4-amino-5-(3,4-dimethoxybenzoyl)-2-[3-(trifluoromethyl)anilino]thiophene-3-carbonitrile
4-amino-5-[(3,4-dimethoxyphenyl)carbonyl]-2-{[3-(trifluoromethyl)phenyl]amino}thiophene-3-carbonitrile

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 636.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.8±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 108.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2850.39
    ACD/KOC (pH 5.5): 10342.27
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2850.40
    ACD/KOC (pH 7.4): 10342.29
    Polar Surface Area: 126 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 61.5±5.0 dyne/cm
    Molar Volume: 308.1±5.0 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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-012  (Modified Grain method)
    Subcooled liquid VP: 9.87E-010 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):  0.2899
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -15.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1243
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2064  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2440
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5826
 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):  1.32E-007 Pa (9.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  3.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1337 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.513E+004
      Log Koc:  4.400 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.582 (BCF = 38.16)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.787E+013  hours   (2.411E+012 days)
    Half-Life from Model Lake : 6.313E+014  hours   (2.631E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       5.12e-008       2            1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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