ChemSpider 2D Image | 4,4-Dipropylcyclohexanone | C12H22O

4,4-Dipropylcyclohexanone

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID2056321

More details:

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

123018-62-2 [RN]
4,4-DI-N-PROPYLCYCLOHEXANONE
4,4-Dipropylcyclohexanon [German] [ACD/IUPAC Name]
4,4-Dipropylcyclohexanone [ACD/IUPAC Name]
4,4-Dipropylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4,4-dipropyl- [ACD/Index Name]
MFCD00269982 [MDL number]
[123018-62-2] [RN]
4,4-dipropyl-1-cyclohexanone
4,4-Dipropylcyclohexan-1-one

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

ZINC02562370 [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: 246.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±3.0 kJ/mol
    Flash Point: 95.6±10.7 °C
    Index of Refraction: 1.444
    Molar Refractivity: 55.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 548.17
    ACD/KOC (pH 5.5): 3177.73
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 548.17
    ACD/KOC (pH 7.4): 3177.73
    Polar Surface Area: 17 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 28.1±3.0 dyne/cm
    Molar Volume: 209.5±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0216  (Modified Grain method)
    Subcooled liquid VP: 0.032 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):  22.21
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6325
   Biowin6 (MITI Non-Linear Model):   0.7682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4253
 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):  4.27 Pa (0.032 mm Hg)
  Log Koa (Koawin est  ): 5.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-007 
       Octanol/air (Koa) model:  1.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-005 
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  1.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1423 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.4
      Log Koc:  2.684 

 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 = 2.350 (BCF = 224)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.805  hours
    Half-Life from Model Lake :      198.4  hours   (8.265 days)

 Removal In Wastewater Treatment:
    Total removal:              31.82  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.33  percent
    Total to Air:                4.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.817           15.9         1000       
   Water     12.7            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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