ChemSpider 2D Image | 3-Ethoxy-N-[(4-fluorophenyl)carbamothioyl]benzamide | C16H15FN2O2S

3-Ethoxy-N-[(4-fluorophenyl)carbamothioyl]benzamide

  • Molecular FormulaC16H15FN2O2S
  • Average mass318.366 Da
  • Monoisotopic mass318.083832 Da
  • ChemSpider ID771152

More details:

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

3-Ethoxy-N-[(4-fluorophenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3-Éthoxy-N-[(4-fluorophényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
3-Ethoxy-N-[(4-fluorphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 3-ethoxy-N-[[(4-fluorophenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(3-Ethoxy-benzoyl)-3-(4-fluoro-phenyl)-thiourea
3-(3-ETHOXYBENZOYL)-1-(4-FLUOROPHENYL)THIOUREA
364737-06-4 [RN]
3-ethoxy-N-{[(4-fluorophenyl)amino]carbonothioyl}benzamide
AC1LH74A
AGN-PC-0JXJ1V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40682108 [DBID]
ZINC00453949 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.65
    ACD/KOC (pH 5.5): 930.07
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 75.49
    ACD/KOC (pH 7.4): 711.64
    Polar Surface Area: 82 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 243.3±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-010  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  2.285
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -9.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9221  (months      )
   Biowin4 (Primary Survey Model) :   3.8898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3464
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9387
 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):  9.45E-006 Pa (7.09E-008 mm Hg)
  Log Koa (Koawin est  ): 13.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  20.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1360 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.7
      Log Koc:  2.529 

 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 = 2.566 (BCF = 368.2)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+008  hours   (8.502E+006 days)
    Half-Life from Model Lake : 2.226E+009  hours   (9.274E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000417        7.31         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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