ChemSpider 2D Image | 4-Butylcyclohexanol | C10H20O

4-Butylcyclohexanol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID3345030

More details:

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

4-Butylcyclohexanol [ACD/IUPAC Name]
4-Butylcyclohexanol [German] [ACD/IUPAC Name]
4-Butylcyclohexanol [French] [ACD/IUPAC Name]
67590-13-0 [RN]
Cyclohexanol, 4-butyl- [ACD/Index Name]
[70568-60-4] [RN]
4-butylcyclohexan-1-ol
4-Butyl-cyclohexanol
4-Butylcyclohexanol (cis- and trans- mixture)
4-butylcyclohexanol(cis-andtrans-mixture)
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 217.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.8±6.0 kJ/mol
Flash Point: 87.9±10.9 °C
Index of Refraction: 1.462
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.02
ACD/KOC (pH 5.5): 913.27
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.02
ACD/KOC (pH 7.4): 913.27
Polar Surface Area: 20 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 174.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00818  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  223.4
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  539.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.529E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9403
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3121  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0208  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6608
   Biowin6 (MITI Non-Linear Model):   0.7337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2484
 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):  1.03 Pa (0.0077 mm Hg)
  Log Koa (Koawin est  ): 6.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8171 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.29
      Log Koc:  1.936 

 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 = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.63  hours   (1.776 days)
    Half-Life from Model Lake :      569.8  hours   (23.74 days)

 Removal In Wastewater Treatment:
    Total removal:              14.52  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.48  percent
    Total to Air:                0.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            10.8         1000       
   Water     26.6            208          1000       
   Soil      70.9            416          1000       
   Sediment  0.848           1.87e+003    0          
     Persistence Time: 281 hr

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