ChemSpider 2D Image | 1-(3-Acetylphenyl)-3-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea | C13H14N4O2S2

1-(3-Acetylphenyl)-3-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea

  • Molecular FormulaC13H14N4O2S2
  • Average mass322.406 Da
  • Monoisotopic mass322.055817 Da
  • ChemSpider ID9373130

More details:

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

1-(3-Acetylphenyl)-3-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]harnstoff [German] [ACD/IUPAC Name]
1-(3-Acetylphenyl)-3-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea [ACD/IUPAC Name]
1-(3-Acétylphényl)-3-[3-(éthylsulfanyl)-1,2,4-thiadiazol-5-yl]urée [French] [ACD/IUPAC Name]
Urea, N-(3-acetylphenyl)-N'-[3-(ethylthio)-1,2,4-thiadiazol-5-yl]- [ACD/Index Name]
1-(3-Acetyl-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CHEMBL190346

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: 1.648
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.47
ACD/KOC (pH 5.5): 731.85
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.32
ACD/KOC (pH 7.4): 730.22
Polar Surface Area: 138 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 230.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  11.05
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.174 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 :   2.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -14.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6009
   Biowin2 (Non-Linear Model)     :   0.1169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0462
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0707
 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):  4.25E-006 Pa (3.19E-008 mm Hg)
  Log Koa (Koawin est  ): 18.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  6.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2349 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.8
      Log Koc:  2.071 

 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 = 1.087 (BCF = 12.23)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.091E+013  hours   (1.704E+012 days)
    Half-Life from Model Lake : 4.462E+014  hours   (1.859E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       7.59e-009       9.78         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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