ChemSpider 2D Image | N-{[3-(Trifluoromethyl)phenyl]carbamothioyl}benzamide | C15H11F3N2OS

N-{[3-(Trifluoromethyl)phenyl]carbamothioyl}benzamide

  • Molecular FormulaC15H11F3N2OS
  • Average mass324.321 Da
  • Monoisotopic mass324.054413 Da
  • ChemSpider ID717846

More details:

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

Benzamide, N-[thioxo[[3-(trifluoromethyl)phenyl]amino]methyl]- [ACD/Index Name]
N-{[3-(Trifluormethyl)phenyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
N-{[3-(Trifluoromethyl)phenyl]carbamothioyl}benzamide [ACD/IUPAC Name]
N-{[3-(Trifluorométhyl)phényl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
1-benzoyl-3-(3-trifluoromethylphenyl)-2-thiourea
1-Benzoyl-3-(3-trifluoromethyl-phenyl)-thiourea
1-benzoyl-3-[3-(trifluoromethyl)phenyl]thiourea
89069-94-3 [RN]
ACMC-20lhb0
AGN-PC-0JWKDN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-689/40177131 [DBID]
BAS 00382085 [DBID]
TimTec1_006698 [DBID]
ZINC00338800 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 257.34
    ACD/KOC (pH 5.5): 1849.08
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 243.71
    ACD/KOC (pH 7.4): 1751.18
    Polar Surface Area: 73 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 232.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-009  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  1.448
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -7.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6211
   Biowin2 (Non-Linear Model)     :   0.4789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8831  (months      )
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1266
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9404
 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):  5.07E-005 Pa (3.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2328 E-12 cm3/molecule-sec
      Half-Life =     1.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1133
      Log Koc:  3.054 

 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 = 2.713 (BCF = 516.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+006  hours   (9.04E+004 days)
    Half-Life from Model Lake : 2.367E+007  hours   (9.862E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00833         31.2         1000       
   Water     7.88            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.61            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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