ChemSpider 2D Image | 4-Fluoro-N-[(2-hydroxy-1-phenylethyl)carbamothioyl]benzamide | C16H15FN2O2S

4-Fluoro-N-[(2-hydroxy-1-phenylethyl)carbamothioyl]benzamide

  • Molecular FormulaC16H15FN2O2S
  • Average mass318.366 Da
  • Monoisotopic mass318.083832 Da
  • ChemSpider ID3534241

More details:

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

4-Fluor-N-[(2-hydroxy-1-phenylethyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[(2-hydroxy-1-phenylethyl)carbamothioyl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[(2-hydroxy-1-phényléthyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[[(2-hydroxy-1-phenylethyl)amino]thioxomethyl]- [ACD/Index Name]
3-(4-fluorobenzoyl)-1-(2-hydroxy-1-phenylethyl)thiourea
338963-07-8 [RN]
MFCD01316047 [MDL number]
N-(4-fluorobenzoyl)-N'-(2-hydroxy-1-phenylethyl)thiourea

    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: 1.637
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.92
    ACD/KOC (pH 5.5): 424.27
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 29.82
    ACD/KOC (pH 7.4): 384.36
    Polar Surface Area: 93 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 239.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  65.6
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.169E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4931
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1622  (months      )
   Biowin4 (Primary Survey Model) :   3.9471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3104
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7485
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7050 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.1
      Log Koc:  2.314 

 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 = 0.601 (BCF = 3.994)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+012  hours   (4.267E+010 days)
    Half-Life from Model Lake : 1.117E+013  hours   (4.655E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       6.94e-005       2.52         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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