ChemSpider 2D Image | (1's,4'r)-4'-Propyl-1,1'-bi(cyclohexyl)-4-one | C15H26O

(1's,4'r)-4'-Propyl-1,1'-bi(cyclohexyl)-4-one

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID18543973

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1's,4'r)-4'-Propyl-1,1'-bi(cyclohexyl)-4-on [German] [ACD/IUPAC Name]
(1's,4'r)-4'-Propyl-1,1'-bi(cyclohexyl)-4-one [ACD/IUPAC Name]
(1's,4'r)-4'-Propyl-1,1'-bi(cyclohexyl)-4-one [French] [ACD/IUPAC Name]
(trans)-4'-Propyl-[1,1'-bi(cyclohexan)]-4-one
[1,1'-Bicyclohexyl]-4-one, 4'-propyl- [ACD/Index Name]
4-(4-Propylcyclohexyl)cyclohexan-1-one
4-(trans-4-Propylcyclohexyl)cyclohexanone
82832-73-3 [RN]
L6VTJ D- AL6TJ D3 &&trans Form [WLN]
trans-4'-Propyl-[1,1'-bicyclohexyl]-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 313.7±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 135.9±11.3 °C
    Index of Refraction: 1.481
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1404.35
    ACD/KOC (pH 5.5): 6231.07
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1404.35
    ACD/KOC (pH 7.4): 6231.07
    Polar Surface Area: 17 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 237.1±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00074  (Modified Grain method)
    Subcooled liquid VP: 0.00183 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):  1.181
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-004  atm-m3/mole
   Group Method:   5.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -1.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6485
   Biowin2 (Non-Linear Model)     :   0.3539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4627
   Biowin6 (MITI Non-Linear Model):   0.3366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4252
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 7.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8956 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3303
      Log Koc:  3.519 

 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 = 3.314 (BCF = 2060)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      16.76  hours
    Half-Life from Model Lake :      307.9  hours   (12.83 days)

 Removal In Wastewater Treatment:
    Total removal:              83.45  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.39  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           8.59         1000       
   Water     8.88            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  31.8            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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