ChemSpider 2D Image | 2-Isopropylbicyclohexyl | C15H28

2-Isopropylbicyclohexyl

  • Molecular FormulaC15H28
  • Average mass208.383 Da
  • Monoisotopic mass208.219101 Da
  • ChemSpider ID125985

More details:

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

1,1'-Bicyclohexyl, 2- (1-methylethyl)-
1,1'-Bicyclohexyl, 2-(1-methylethyl)- [ACD/Index Name]
2-Isopropyl-1,1'-bi(cyclohexyl) [ACD/IUPAC Name]
2-Isopropyl-1,1'-bi(cyclohexyl) [German] [ACD/IUPAC Name]
2-Isopropyl-1,1'-bi(cyclohexyl) [French] [ACD/IUPAC Name]
2-Isopropylbicyclohexyl
1,1'-Bicyclohexyl, 2-(1-methylethyl)-, cis-
1,1'-Bicyclohexyl, 2-(1-methylethyl)-, trans-
50991-15-6 [RN]
66374-73-0 [RN]
More...

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

NCIOpen2_004158 [DBID]
NSC77455 [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: 277.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.5±0.8 kJ/mol
Flash Point: 112.0±11.7 °C
Index of Refraction: 1.475
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 48189.82
ACD/KOC (pH 5.5): 78278.40
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 48189.82
ACD/KOC (pH 7.4): 78278.40
Polar Surface Area: 0 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 238.7±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0257  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.008343
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E+000  atm-m3/mole
   Group Method:   1.04E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.446E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  1.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.5124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2572
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4507
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4676
     BioHC Half-Life (days)     :  29.3466

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.43 Pa (0.0257 mm Hg)
  Log Koa (Koawin est  ): 5.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-007 
       Octanol/air (Koa) model:  6.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-005 
       Mackay model           :  7E-005 
       Octanol/air (Koa) model:  5.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2684 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.151E+004
      Log Koc:  4.498 

 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 = 4.551 (BCF = 3.556e+004)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.44 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      137.1  hours   (5.713 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.76  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    72.05  percent
    Total to Air:               25.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.162           9.77         1000       
   Water     2.1             900          1000       
   Soil      27.4            1.8e+003     1000       
   Sediment  70.4            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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