ChemSpider 2D Image | 1-Cyclohexyl-2-isopropylbenzene | C15H22

1-Cyclohexyl-2-isopropylbenzene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID213358

More details:

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

1-Cyclohexyl-2-isopropylbenzene [ACD/IUPAC Name]
1-Cyclohexyl-2-isopropylbenzène [French] [ACD/IUPAC Name]
1-Cyclohexyl-2-isopropylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-cyclohexyl-2-(1-methylethyl)- [ACD/Index Name]
1-cyclohexyl-2-(propan-2-yl)benzene
4501-40-0 [RN]
5432-76-8 [RN]
BENZENE, CYCLOHEXYL(1-METHYLETHYL)-
CYCLOHEXYLCUMENE, TECH. (MIX O,M,P)

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

NSC54372 [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: 283.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.2±0.8 kJ/mol
Flash Point: 121.9±7.1 °C
Index of Refraction: 1.513
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6472.40
ACD/KOC (pH 5.5): 18601.66
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6472.40
ACD/KOC (pH 7.4): 18601.66
Polar Surface Area: 0 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 220.7±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00576  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1897
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-002  atm-m3/mole
   Group Method:   9.09E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.084E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -0.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7606
   Biowin2 (Non-Linear Model)     :   0.7841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2230
   Biowin6 (MITI Non-Linear Model):   0.2518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4676
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0340
     BioHC Half-Life (days)     : 108.1503

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.805 Pa (0.00604 mm Hg)
  Log Koa (Koawin est  ): 6.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E-006 
       Octanol/air (Koa) model:  5.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000135 
       Mackay model           :  0.000298 
       Octanol/air (Koa) model:  4.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8416 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000216 (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 = 4.125 (BCF = 1.333e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.543  hours
    Half-Life from Model Lake :      136.1  hours   (5.671 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.52  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.306           14.4         1000       
   Water     2.91            900          1000       
   Soil      37.6            1.8e+003     1000       
   Sediment  59.2            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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