ChemSpider 2D Image | (3R,6R)-2-Benzoyl-6-isopropyl-3-methylcyclohexanone | C17H22O2

(3R,6R)-2-Benzoyl-6-isopropyl-3-methylcyclohexanone

  • Molecular FormulaC17H22O2
  • Average mass258.355 Da
  • Monoisotopic mass258.161987 Da
  • ChemSpider ID9153345

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3R,6R)-2-Benzoyl-6-isopropyl-3-methylcyclohexanon [German] [ACD/IUPAC Name]
(3R,6R)-2-Benzoyl-6-isopropyl-3-methylcyclohexanone [ACD/IUPAC Name]
(3R,6R)-2-Benzoyl-6-isopropyl-3-méthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-benzoyl-3-methyl-6-(1-methylethyl)-, (3R,6R)- [ACD/Index Name]
(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one
524961-76-0 [RN]
CHEMBL1469124
HMS2525G17
MCULE-4789061941

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

AR-360/42760748 [DBID]
MLS000701198 [DBID]
SMR000230354 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 377.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 141.7±22.9 °C
    Index of Refraction: 1.515
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 414.12
    ACD/KOC (pH 5.5): 2599.77
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 412.79
    ACD/KOC (pH 7.4): 2591.42
    Polar Surface Area: 34 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 252.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-006  (Modified Grain method)
    Subcooled liquid VP: 7.23E-005 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):  16.63
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.5580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2474
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7329
 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):  0.00964 Pa (7.23E-005 mm Hg)
  Log Koa (Koawin est  ): 9.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.0904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5884 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.5
      Log Koc:  2.924 

 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 = 1.261 (BCF = 18.23)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.46E+004  hours   (1858 days)
    Half-Life from Model Lake : 4.867E+005  hours   (2.028E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.107           8.98         1000       
   Water     13.3            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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