ChemSpider 2D Image | 1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea | C16H12FN3OS

1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea

  • Molecular FormulaC16H12FN3OS
  • Average mass313.349 Da
  • Monoisotopic mass313.068512 Da
  • ChemSpider ID738026

More details:

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

1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea [ACD/IUPAC Name]
1-[4-(4-Fluorophényl)-1,3-thiazol-2-yl]-3-phénylurée [French] [ACD/IUPAC Name]
1-[4-(4-Fluorphenyl)-1,3-thiazol-2-yl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
urea, N-[(2E)-4-(4-fluorophenyl)-2(3H)-thiazolylidene]-N'-phenyl-
Urea, N-[4-(4-fluorophenyl)-2-thiazolyl]-N'-phenyl- [ACD/Index Name]
{[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]amino}-N-benzamide
1-(4-(4-fluorophenyl)thiazol-2-yl)-3-phenylurea
1-[(2E)-4-(4-fluorophenyl)-1,3-thiazol-2(3H)-ylidene]-3-phenylurea
1-[4-(4-Fluoro-phenyl)-3H-thiazol-2-ylidene]-3-phenyl-urea
1-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-3-phenyl-urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926723 [DBID]
MLS000680640 [DBID]
SMR000272222 [DBID]
ZINC00376101 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.703
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 30.35
    ACD/KOC (pH 5.5): 214.62
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 3.11
    ACD/KOC (pH 7.4): 22.00
    Polar Surface Area: 82 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 222.1±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-010  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  1.028
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17129 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0835
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1218  (months      )
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1205
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  8.64E-006 Pa (6.48E-008 mm Hg)
  Log Koa (Koawin est  ): 17.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  4.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3386 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.125E+004
      Log Koc:  4.615 

 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 = 2.906 (BCF = 804.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+011  hours   (6.099E+009 days)
    Half-Life from Model Lake : 1.597E+012  hours   (6.654E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       5.9e-007        5.42         1000       
   Water     7.23            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


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