ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea | C16H12Cl2N4O2S

1-(3,4-Dichlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea

  • Molecular FormulaC16H12Cl2N4O2S
  • Average mass395.263 Da
  • Monoisotopic mass394.005798 Da
  • ChemSpider ID1145395

More details:

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

1-(3,4-Dichlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-3-[5-(4-méthoxyphényl)-1,3,4-thiadiazol-2-yl]urée [French] [ACD/IUPAC Name]
1-(3,4-Dichlorphenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3,4-dichlorophenyl)-N'-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
1-(3,4-Dichloro-phenyl)-3-[5-(4-methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-urea
354533-33-8 [RN]
N-(3,4-dichlorophenyl)-N'-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea

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

BIM-0021355.P001 [DBID]
CBMicro_021351 [DBID]
ZINC01214794 [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: 1.706
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2377.24
    ACD/KOC (pH 5.5): 9021.62
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 856.28
    ACD/KOC (pH 7.4): 3249.56
    Polar Surface Area: 104 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 259.0±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.7659
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035238 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 :   8.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.643E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.734
      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)    :  -0.1983
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5380
 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):  3.12E-008 Pa (2.34E-010 mm Hg)
  Log Koa (Koawin est  ): 18.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.2 
       Octanol/air (Koa) model:  1.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6536 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.003 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    :  5262
      Log Koc:  3.721 

 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 = 2.574 (BCF = 375)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.451E+013  hours   (6.047E+011 days)
    Half-Life from Model Lake : 1.583E+014  hours   (6.597E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       2.34e-006       10           1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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