ChemSpider 2D Image | 3-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-cyclohexylpropanamide | C19H25N3OS

3-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-cyclohexylpropanamide

  • Molecular FormulaC19H25N3OS
  • Average mass343.486 Da
  • Monoisotopic mass343.171844 Da
  • ChemSpider ID596771

More details:

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

3-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-cyclohexylpropanamid [German] [ACD/IUPAC Name]
3-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-cyclohexylpropanamide [ACD/IUPAC Name]
3-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-cyclohexylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-cyclohexyl-3-[[1-(phenylmethyl)-1H-imidazol-2-yl]thio]- [ACD/Index Name]
3-[(1-benzyl-1H-imidazol-2-yl)thio]-N-cyclohexylpropanamide
3-[(1-BENZYLIMIDAZOL-2-YL)SULFANYL]-N-CYCLOHEXYLPROPANAMIDE

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

TimTec1_004374 [DBID]
ZINC00051780 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 327.73
ACD/KOC (pH 5.5): 2033.08
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 430.16
ACD/KOC (pH 7.4): 2668.49
Polar Surface Area: 72 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 284.9±7.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  0.6726
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9223
   Biowin2 (Non-Linear Model)     :   0.9322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0286
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6976
 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):  1.19E-007 Pa (8.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  1.94E+003 
   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 = 254.8067 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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    :  2.016E+004
      Log Koc:  4.305 

 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 = 2.910 (BCF = 812.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.139E+009  hours   (2.975E+008 days)
    Half-Life from Model Lake : 7.788E+010  hours   (3.245E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00153         1.01         1000       
   Water     9.62            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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