ChemSpider 2D Image | 4-Isopropylcyclohexanol | C9H18O

4-Isopropylcyclohexanol

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID19528

More details:






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

225-035-0 [EINECS]
4621-04-9 [RN]
4-isopropylcyclohexan-1-ol
4-iso-Propylcyclohexanol
4-Isopropylcyclohexanol [ACD/IUPAC Name]
4-Isopropylcyclohexanol [German] [ACD/IUPAC Name]
4-Isopropylcyclohexanol [French] [ACD/IUPAC Name]
4-ISOPROPYLCYCLOHEXANOL, CIS-
4-ISOPROPYLCYCLOHEXANOL, TRANS-
Cyclohexanol, 4- (1-methylethyl)-
More...

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

MFCD00043476 [DBID]
09.04.4621 [DBID]
365047QI0X [DBID]
AI3-18156 [DBID]
BRN 2322224 [DBID]
CCRIS 8052 [DBID]
NSC 21123 [DBID]
NSC21123 [DBID]
Q5HS2TR1NE [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: 203.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 80.8±10.9 °C
Index of Refraction: 1.467
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.32
ACD/KOC (pH 5.5): 767.53
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.32
ACD/KOC (pH 7.4): 767.53
Polar Surface Area: 20 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 155.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0539  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  780.9
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2831.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-005  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -3.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.8915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5041
   Biowin6 (MITI Non-Linear Model):   0.5124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2427
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.47 Pa (0.0485 mm Hg)
  Log Koa (Koawin est  ): 6.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-007 
       Octanol/air (Koa) model:  4.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-005 
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  3.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3956 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.03
      Log Koc:  1.602 

 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 = 1.582 (BCF = 38.19)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      47.46  hours   (1.978 days)
    Half-Life from Model Lake :      617.8  hours   (25.74 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.22  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             11.5         1000       
   Water     24.8            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.385           3.24e+003    0          
     Persistence Time: 453 hr




                    

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