ChemSpider 2D Image | 1-(4-Methylphenyl)-3-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]urea | C13H16N4OS2

1-(4-Methylphenyl)-3-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

  • Molecular FormulaC13H16N4OS2
  • Average mass308.422 Da
  • Monoisotopic mass308.076538 Da
  • ChemSpider ID1467511

More details:

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

1-(4-Methylphenyl)-3-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]urea [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]urée [French] [ACD/IUPAC Name]
Urea, N-(4-methylphenyl)-N'-[5-(propylthio)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
1-(4-methylphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
1-(4-methylphenyl)-3-[(2Z)-5-(propylsulfanyl)-1,3,4-thiadiazol-2(3H)-ylidene]urea
1-(5-(propylthio)-1,3,4-thiadiazol-2-yl)-3-(p-tolyl)urea
1-(5-Propylsulfanyl-3H-[1,3,4]thiadiazol-2-ylidene)-3-p-tolyl-urea
1-[5-(propylthio)-1,3,4-thiadiazol-2-yl]-3-(p-tolyl)urea
488802-71-7 [RN]

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

ZINC02284238 [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: 1.636
    Molar Refractivity: 83.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.41
    ACD/KOC (pH 5.5): 1791.90
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 128.06
    ACD/KOC (pH 7.4): 927.47
    Polar Surface Area: 120 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 233.6±5.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  7.538
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0595 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 :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.3114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0550
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 16.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4055 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1260
      Log Koc:  3.100 

 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 = 2.152 (BCF = 141.8)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.65E+011  hours   (2.354E+010 days)
    Half-Life from Model Lake : 6.163E+012  hours   (2.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       6.59e-007       4.05         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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