ChemSpider 2D Image | N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-cyclohexylpropanamide | C18H22ClN3O2S

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

  • Molecular FormulaC18H22ClN3O2S
  • Average mass379.904 Da
  • Monoisotopic mass379.112122 Da
  • ChemSpider ID1095247

More details:

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

Cyclohexanepropanamide, N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-cyclohexylpropanamide [ACD/IUPAC Name]
N-{5-[(4-Chlorophénoxy)méthyl]-1,3,4-thiadiazol-2-yl}-3-cyclohexylpropanamide [French] [ACD/IUPAC Name]
N-{5-[(4-Chlorphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-cyclohexylpropanamid [German] [ACD/IUPAC Name]
600150-99-0 [RN]
MFCD03930391
N-[5-(4-Chloro-phenoxymethyl)-[1,3,4]thiadiazol-2-yl]-3-cyclohexyl-propionamide
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-cyclohexylpropanamide
N-{5-[(4-chlorophenoxy)methyl](1,3,4-thiadiazol-2-yl)}-3-cyclohexylpropanamide

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

ZINC01131637 [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: 1.606
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3278.32
    ACD/KOC (pH 5.5): 11431.23
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3275.12
    ACD/KOC (pH 7.4): 11420.08
    Polar Surface Area: 92 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 294.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-012  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  0.2488
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1298 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.610E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.6314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0407  (months      )
   Biowin4 (Primary Survey Model) :   3.4168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0970
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8537
 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):  9.65E-008 Pa (7.24E-010 mm Hg)
  Log Koa (Koawin est  ): 17.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.1 
       Octanol/air (Koa) model:  2.53E+004 
   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 =  28.6933 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8071
      Log Koc:  3.907 

 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 = 3.100 (BCF = 1258)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.649E+010  hours   (2.354E+009 days)
    Half-Life from Model Lake : 6.163E+011  hours   (2.568E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.000159        8.95         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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