ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea | C15H15FN2OS

1-(4-Fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

  • Molecular FormulaC15H15FN2OS
  • Average mass290.356 Da
  • Monoisotopic mass290.088898 Da
  • ChemSpider ID776635

More details:

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

1-(4-Fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-[2-(4-hydroxyphényl)éthyl]thiourée [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(4-fluorophenyl)-N'-[2-(4-hydroxyphenyl)ethyl]- [ACD/Index Name]
1-(4-Fluoro-phenyl)-3-[2-(4-hydroxy-phenyl)-ethyl]-thiourea
522637-25-8 [RN]
N-(4-fluorophenyl)-N'-[2-(4-hydroxyphenyl)ethyl]thiourea

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

ZINC00462574 [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: 446.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 224.1±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.32
    ACD/KOC (pH 5.5): 437.25
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.22
    ACD/KOC (pH 7.4): 436.08
    Polar Surface Area: 76 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 219.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  764.9
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1800
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0779  (months      )
   Biowin4 (Primary Survey Model) :   3.6189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5103
 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):  6.79E-005 Pa (5.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  5.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9746 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5534
      Log Koc:  3.743 

 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 = 1.869 (BCF = 74)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+008  hours   (1.669E+007 days)
    Half-Life from Model Lake : 4.371E+009  hours   (1.821E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       3.75e-005       1.97         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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