ChemSpider 2D Image | 1-Cyclohexyl-3-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea | C11H18N4OS2

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

  • Molecular FormulaC11H18N4OS2
  • Average mass286.417 Da
  • Monoisotopic mass286.092194 Da
  • ChemSpider ID784611

More details:

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

1-Cyclohexyl-3-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea [ACD/IUPAC Name]
1-Cyclohexyl-3-[5-(éthylsulfanyl)-1,3,4-thiadiazol-2-yl]urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
1-cyclohexyl-3-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)urea
1-Cyclohexyl-3-(5-ethylsulfanyl-[1,3,4]thiadiazol-2-yl)-urea
544662-37-5 [RN]
MFCD03381334
N-cyclohexyl[(5-ethylthio(1,3,4-thiadiazol-2-yl))amino]carboxamide
N-cyclohexyl-N'-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]urea

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: 1.598
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.99
ACD/KOC (pH 5.5): 793.44
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 63.96
ACD/KOC (pH 7.4): 642.45
Polar Surface Area: 120 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 221.5±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  30.73
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  560.54 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 :   9.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -12.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6112
   Biowin2 (Non-Linear Model)     :   0.2576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0210
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2219
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 15.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  920 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2513 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.56
      Log Koc:  1.803 

 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 = 1.717 (BCF = 52.09)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+011  hours   (4.587E+009 days)
    Half-Life from Model Lake : 1.201E+012  hours   (5.004E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       5.36e-007       9.09         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement