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Search term: MF = 'C_{11}H_{18}OS'
ChemSpider 2D Image | 3-(Cyclohexylsulfanyl)cyclopentanone | C11H18OS

3-(Cyclohexylsulfanyl)cyclopentanone

  • Molecular FormulaC11H18OS
  • Average mass198.325 Da
  • Monoisotopic mass198.107834 Da
  • ChemSpider ID9576261

More details:

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

3-(Cyclohexylsulfanyl)cyclopentanon [German] [ACD/IUPAC Name]
3-(Cyclohexylsulfanyl)cyclopentanone [ACD/IUPAC Name]
3-(Cyclohexylsulfanyl)cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 3-(cyclohexylthio)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 323.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 164.4±11.7 °C
Index of Refraction: 1.527
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.55
ACD/KOC (pH 5.5): 457.43
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.55
ACD/KOC (pH 7.4): 457.43
Polar Surface Area: 42 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 185.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000897  (Modified Grain method)
    Subcooled liquid VP: 0.00196 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):  143.9
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  631.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -4.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.4352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4226
   Biowin6 (MITI Non-Linear Model):   0.3245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4370
 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):  0.261 Pa (0.00196 mm Hg)
  Log Koa (Koawin est  ): 7.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  6.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000414 
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.000534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0852 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560.6
      Log Koc:  2.749 

 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 = 1.546 (BCF = 35.19)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1105  hours   (46.05 days)
    Half-Life from Model Lake : 1.218E+004  hours   (507.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.10  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           3.13         1000       
   Water     19.9            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.38            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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