ChemSpider 2D Image | 2,2-Dimethyl-5-(methylsulfonyl)cyclopentanone | C8H14O3S

2,2-Dimethyl-5-(methylsulfonyl)cyclopentanone

  • Molecular FormulaC8H14O3S
  • Average mass190.260 Da
  • Monoisotopic mass190.066360 Da
  • ChemSpider ID211905

More details:

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

2,2-Dimethyl-5-(methylsulfonyl)cyclopentanon [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-(methylsulfonyl)cyclopentanone [ACD/IUPAC Name]
2,2-Diméthyl-5-(méthylsulfonyl)cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 2,2-dimethyl-5-(methylsulfonyl)- [ACD/Index Name]
90113-76-1 [RN]

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

NSC51008 [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: 351.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 208.3±17.5 °C
Index of Refraction: 1.485
Molar Refractivity: 46.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.85
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.85
Polar Surface Area: 60 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 160.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000545  (Modified Grain method)
    Subcooled liquid VP: 0.00203 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):  141.1
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0648e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.669E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -6.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4799
   Biowin2 (Non-Linear Model)     :   0.1336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3846
   Biowin6 (MITI Non-Linear Model):   0.2087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3293
 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):  0.271 Pa (0.00203 mm Hg)
  Log Koa (Koawin est  ): 8.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  5.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0004 
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.00457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7904 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.88
      Log Koc:  1.173 

 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 = 0.643 (BCF = 4.397)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+005  hours   (5852 days)
    Half-Life from Model Lake : 1.532E+006  hours   (6.385E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0568          15.3         1000       
   Water     28.6            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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