ChemSpider 2D Image | 1-{5-[(2-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(4-chlorophenyl)urea | C16H12Cl2N4O2S

1-{5-[(2-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(4-chlorophenyl)urea

  • Molecular FormulaC16H12Cl2N4O2S
  • Average mass395.263 Da
  • Monoisotopic mass394.005798 Da
  • ChemSpider ID1493860

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

1-{5-[(2-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(4-chlorophenyl)urea [ACD/IUPAC Name]
1-{5-[(2-Chlorophénoxy)méthyl]-1,3,4-thiadiazol-2-yl}-3-(4-chlorophényl)urée [French] [ACD/IUPAC Name]
1-{5-[(2-Chlorphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(4-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
urea, N-[(2Z)-5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(4-chlorophenyl)-
Urea, N-[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-N'-(4-chlorophenyl)- [ACD/Index Name]
1-[(2Z)-5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazol-2(3H)-ylidene]-3-(4-chlorophenyl)urea
1-[5-(2-Chloro-phenoxymethyl)-[1,3,4]thiadiazol-2-yl]-3-(4-chloro-phenyl)-urea
1-[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)urea
3-[5-(2-chlorophenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)urea
3-{5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-(4-chlorophenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02341808 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1168.45
    ACD/KOC (pH 5.5): 5441.64
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 574.20
    ACD/KOC (pH 7.4): 2674.12
    Polar Surface Area: 104 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 254.4±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-012  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  0.8554
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034305 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 :   8.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -14.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3264
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8544  (months      )
   Biowin4 (Primary Survey Model) :   3.0239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2462
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5612
 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):  7.24E-008 Pa (5.43E-010 mm Hg)
  Log Koa (Koawin est  ): 18.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.4 
       Octanol/air (Koa) model:  1.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1309 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.107 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    :  5604
      Log Koc:  3.748 

 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 = 2.531 (BCF = 339.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+013  hours   (5.753E+011 days)
    Half-Life from Model Lake : 1.506E+014  hours   (6.276E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.03e-006       10.2         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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