ChemSpider 2D Image | N-{[2-Chloro-5-(trifluoromethyl)phenyl]carbamothioyl}-2-methoxybenzamide | C16H12ClF3N2O2S

N-{[2-Chloro-5-(trifluoromethyl)phenyl]carbamothioyl}-2-methoxybenzamide

  • Molecular FormulaC16H12ClF3N2O2S
  • Average mass388.792 Da
  • Monoisotopic mass388.026001 Da
  • ChemSpider ID1032640

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

Benzamide, N-[[[2-chloro-5-(trifluoromethyl)phenyl]amino]thioxomethyl]-2-methoxy- [ACD/Index Name]
N-{[2-Chlor-5-(trifluormethyl)phenyl]carbamothioyl}-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-{[2-Chloro-5-(trifluoromethyl)phenyl]carbamothioyl}-2-methoxybenzamide [ACD/IUPAC Name]
N-{[2-Chloro-5-(trifluorométhyl)phényl]carbamothioyl}-2-méthoxybenzamide [French] [ACD/IUPAC Name]
1-(2-Chloro-5-trifluoromethyl-phenyl)-3-(2-methoxy-benzoyl)-thiourea
1-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]-3-(2-METHOXYBENZOYL)THIOUREA
430458-65-4 [RN]
AC1LNU9N
AGN-PC-0K2AA2
AKOS002342831
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40683007 [DBID]
ZINC01005411 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.610
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1244.10
    ACD/KOC (pH 5.5): 5711.57
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1142.38
    ACD/KOC (pH 7.4): 5244.58
    Polar Surface Area: 82 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 268.1±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.1415
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -9.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4118
   Biowin2 (Non-Linear Model)     :   0.0713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4539  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2715
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  40.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3173 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1362
      Log Koc:  3.134 

 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 = 3.271 (BCF = 1868)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.42E+007  hours   (2.258E+006 days)
    Half-Life from Model Lake : 5.913E+008  hours   (2.464E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0011          11.5         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  18.1            3.89e+004    0          
     Persistence Time: 9.83e+003 hr

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