ChemSpider 2D Image | 1-(4-Isopropylcyclohexyl)ethanol | C11H22O

1-(4-Isopropylcyclohexyl)ethanol

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID102297

More details:






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

1-(4-Isopropylcyclohexyl) ethanol
1-(4-Isopropylcyclohexyl)ethanol [ACD/IUPAC Name]
1-(4-Isopropylcyclohexyl)ethanol [German] [ACD/IUPAC Name]
1-(4-Isopropylcyclohexyl)éthanol [French] [ACD/IUPAC Name]
Cyclohexanemethanol, α-methyl-4-(1-methylethyl)- [ACD/Index Name]
185019-18-5 [RN]
374687-34-0 [RN]
63767-86-2 [RN]
64595-66-0 [RN]
Cyclohexanemethanol, α-methyl-4-(1-methylethyl)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 240.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 105.9±8.6 °C
Index of Refraction: 1.458
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.36
ACD/KOC (pH 5.5): 1777.00
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.36
ACD/KOC (pH 7.4): 1777.00
Polar Surface Area: 20 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 191.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0104  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  97.84
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  479.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8252
   Biowin2 (Non-Linear Model)     :   0.8466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.3014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0027
 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):  1.29 Pa (0.0097 mm Hg)
  Log Koa (Koawin est  ): 6.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  2.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.38E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2521 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.1
      Log Koc:  2.087 

 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 = 2.282 (BCF = 191.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.44  hours
    Half-Life from Model Lake :      354.2  hours   (14.76 days)

 Removal In Wastewater Treatment:
    Total removal:              25.77  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.03  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            10.6         1000       
   Water     22.3            360          1000       
   Soil      74.5            720          1000       
   Sediment  2.14            3.24e+003    0          
     Persistence Time: 462 hr




                    

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