ChemSpider 2D Image | (2R)-2-Methylcyclopentanone | C6H10O

(2R)-2-Methylcyclopentanone

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID557749

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Methylcyclopentanon [German] [ACD/IUPAC Name]
(2R)-2-Methylcyclopentanone [ACD/IUPAC Name]
(2R)-2-Méthylcyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 2-methyl-, (2R)- [ACD/Index Name]
39947-50-7 [RN]
Cyclopentanone, 2-methyl- [ACD/Index Name]
MFCD24688180

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

ZINC01686501 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 141.6±8.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 26.1±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 74.11
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 74.11
Polar Surface Area: 17 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 105.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75 deg C
    BP  (exp database):  139.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.495e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28540 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-005  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.032E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -2.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.7617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6099
   Biowin6 (MITI Non-Linear Model):   0.7550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0440
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1E+003 Pa (7.52 mm Hg)
  Log Koa (Koawin est  ): 3.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-009 
       Octanol/air (Koa) model:  1.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-007 
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9621 E-12 cm3/molecule-sec
      Half-Life =     1.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.58
      Log Koc:  1.133 

 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 = 0.110 (BCF = 1.289)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      30.16  hours   (1.257 days)
    Half-Life from Model Lake :      412.1  hours   (17.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.88            32.2         1000       
   Water     43              360          1000       
   Soil      53              720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 334 hr

Click to predict properties on the Chemicalize site


Advertisement