ChemSpider 2D Image | iso-Mentone | C10H18O


  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID64124
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,5R)-2-Isopropyl-5-methylcyclohexanon [German] [ACD/IUPAC Name]
(2R,5R)-2-Isopropyl-5-methylcyclohexanone [ACD/IUPAC Name]
(2R,5R)-2-Isopropyl-5-méthylcyclohexanone [French] [ACD/IUPAC Name]
1196-31-2 [RN]
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)- [ACD/Index Name]
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R-cis)-

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

2041366; 5245019 [DBID]
C11952 [DBID]
CHEBI:36492 [DBID]
CHEBI:36496 [DBID]
ZINC00968037 [DBID]
ZINC03860577 [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: 205.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.1±3.0 kJ/mol
    Flash Point: 73.0±10.7 °C
    Index of Refraction: 1.443
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 147.25
    ACD/KOC (pH 5.5): 1240.21
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 147.25
    ACD/KOC (pH 7.4): 1240.21
    Polar Surface Area: 17 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 27.3±3.0 dyne/cm
    Molar Volume: 175.1±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) =  2.87
        Log Kow (Exper. database match) =  3.05
           Exper. Ref:  Griffin,S et al. (1999)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  212.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -1.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.37  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -6 deg C
        BP  (exp database):  207 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  180.5
           log Kow used: 3.05 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  688 mg/L (25 deg C)
            Exper. Ref:  SUZUKI,T (1991)
         Water Sol (Exper. database match) =  497 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  895.86 mg/L
        Wat Sol (Exper. database match) =  688.00
           Exper. Ref:  SUZUKI,T (1991)
        Wat Sol (Exper. database match) =  497.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.59E-004  atm-m3/mole
       Group Method:   1.14E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.160E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.05  (exp database)
      Log Kaw used:  -2.187  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.237
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6809
       Biowin2 (Non-Linear Model)     :   0.5903
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8358  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4056
       Biowin6 (MITI Non-Linear Model):   0.3352
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2415
     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):  45.6 Pa (0.342 mm Hg)
      Log Koa (Koawin est  ): 5.237
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.58E-008 
           Octanol/air (Koa) model:  4.24E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.38E-006 
           Mackay model           :  5.26E-006 
           Octanol/air (Koa) model:  3.39E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.3304 E-12 cm3/molecule-sec
          Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.875 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.82E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  123.7
          Log Koc:  2.092 
     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 = 1.648 (BCF = 44.51)
           log Kow used: 3.05 (expkow database)
     Volatilization from Water:
        Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      7.646  hours
        Half-Life from Model Lake :      187.5  hours   (7.815 days)
     Removal In Wastewater Treatment:
        Total removal:              11.17  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.83  percent
        Total to Air:                5.22  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.22            9.75         1000       
       Water     21.7            360          1000       
       Soil      76.6            720          1000       
       Sediment  0.399           3.24e+003    0          
         Persistence Time: 423 hr

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