ChemSpider 2D Image | 3-[(4-Chlorophenyl)sulfanyl]-N-[2-(1-cyclohexen-1-yl)ethyl]propanamide | C17H22ClNOS

3-[(4-Chlorophenyl)sulfanyl]-N-[2-(1-cyclohexen-1-yl)ethyl]propanamide

  • Molecular FormulaC17H22ClNOS
  • Average mass323.881 Da
  • Monoisotopic mass323.111053 Da
  • ChemSpider ID783445

More details:

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

3-[(4-Chlorophenyl)sulfanyl]-N-[2-(1-cyclohexen-1-yl)ethyl]propanamide [ACD/IUPAC Name]
3-[(4-Chlorophényl)sulfanyl]-N-[2-(1-cyclohexén-1-yl)éthyl]propanamide [French] [ACD/IUPAC Name]
3-[(4-Chlorphenyl)sulfanyl]-N-[2-(1-cyclohexen-1-yl)ethyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, 3-[(4-chlorophenyl)thio]-N-[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
3-(4-Chloro-phenylsulfanyl)-N-(2-cyclohex-1-enyl-ethyl)-propionamide
3-[(4-chlorophenyl)sulfanyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide
3-[(4-chlorophenyl)thio]-N-[2-(1-cyclohexen-1-yl)ethyl]propanamide

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

ZINC00472852 [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: 513.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4173.03
ACD/KOC (pH 5.5): 13586.65
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4173.04
ACD/KOC (pH 7.4): 13586.67
Polar Surface Area: 54 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 274.4±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.2317
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.862E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6211
   Biowin2 (Non-Linear Model)     :   0.2860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2226  (months      )
   Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1970
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9654
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  8.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3269 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+005
      Log Koc:  5.131 

 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 = 3.433 (BCF = 2709)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.162E+006  hours   (2.567E+005 days)
    Half-Life from Model Lake : 6.722E+007  hours   (2.801E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00321         0.477        1000       
   Water     5.25            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  34.9            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement