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ChemSpider 2D Image | 1-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea | C17H13Cl2N3OS

1-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea

  • Molecular FormulaC17H13Cl2N3OS
  • Average mass378.276 Da
  • Monoisotopic mass377.015625 Da
  • ChemSpider ID1488561

More details:

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

1-[5-(3-Chlorbenzyl)-1,3-thiazol-2-yl]-3-(4-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea [ACD/IUPAC Name]
1-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-3-(4-chlorophényl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-[5-[(3-chlorophenyl)methyl]-2-thiazolyl]- [ACD/Index Name]
1-(4-chlorophenyl)-3-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]urea
1-[5-(3-Chloro-benzyl)-thiazol-2-yl]-3-(4-chloro-phenyl)-urea
428825-02-9 [RN]
N-[5-(3-chlorobenzyl)-1,3-thiazol-2-yl]-N'-(4-chlorophenyl)urea

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

ZINC02330500 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2094.92
    ACD/KOC (pH 5.5): 6444.33
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 93.89
    ACD/KOC (pH 7.4): 288.82
    Polar Surface Area: 82 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 255.9±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-011  (Modified Grain method)
    Subcooled liquid VP: 7.24E-009 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):  0.0187
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028572 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 :   3.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -12.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2573
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8752  (months      )
   Biowin4 (Primary Survey Model) :   2.9028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3826
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9491
 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):  9.65E-007 Pa (7.24E-009 mm Hg)
  Log Koa (Koawin est  ): 19.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  2.83E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4966 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+005
      Log Koc:  5.082 

 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 = 4.122 (BCF = 1.324e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.95E+011  hours   (1.229E+010 days)
    Half-Life from Model Lake : 3.218E+012  hours   (1.341E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       1.7e-006        11.4         1000       
   Water     1.89            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

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