ChemSpider 2D Image | 3-(2-fluorophenyl)-1-[2-(2-methylphenoxy)acetyl]thiourea | C16H15FN2O2S

3-(2-fluorophenyl)-1-[2-(2-methylphenoxy)acetyl]thiourea

  • Molecular FormulaC16H15FN2O2S
  • Average mass318.366 Da
  • Monoisotopic mass318.083832 Da
  • ChemSpider ID728164

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

3-(2-fluorophenyl)-1-[2-(2-methylphenoxy)acetyl]thiourea
Acetamide, N-[[(2-fluorophenyl)amino]thioxomethyl]-2-(2-methylphenoxy)- [ACD/Index Name]
N-[(2-Fluorophenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[(2-Fluorophényl)carbamothioyl]-2-(2-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[(2-Fluorphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
1-(2-Fluoro-phenyl)-3-(2-o-tolyloxy-acetyl)-thiourea
1-(2-FLUOROPHENYL)-3-[2-(2-METHYLPHENOXY)ACETYL]THIOUREA
433703-64-1 [RN]
N-(2-fluorophenyl)-N'-[(2-methylphenoxy)acetyl]thiourea
N-{[(2-fluorophenyl)amino]carbonothioyl}-2-(2-methylphenoxy)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/40769521 [DBID]
ZINC00359482 [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: 87.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.12
    ACD/KOC (pH 5.5): 801.93
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 71.92
    ACD/KOC (pH 7.4): 719.82
    Polar Surface Area: 82 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 241.7±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) =  4.05

 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):  3.36
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3929
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8473  (months      )
   Biowin4 (Primary Survey Model) :   3.8213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3875
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2309
 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  ): 13.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  6.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6685 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.533 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    :  805.5
      Log Koc:  2.906 

 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 = 2.415 (BCF = 260)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.411E+007  hours   (3.921E+006 days)
    Half-Life from Model Lake : 1.027E+009  hours   (4.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.000915        5.07         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.87            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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