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ChemSpider 2D Image | 4-Propylcyclohexanol | C9H18O

4-Propylcyclohexanol

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID2055466

More details:






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

4-Propylcyclohexanol [ACD/IUPAC Name]
4-Propylcyclohexanol [German] [ACD/IUPAC Name]
4-Propylcyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 4-propyl- [ACD/Index Name]
1-Hydroxy-4-propylcyclohexane
38350-87-7 [RN]
4-n-propylphenol
4-propyl-1-cyclohexanol
4-Propylcyclohexan-1-ol
4-Propylcyclohexan-1-ol|1-Hydroxy-4-propylcyclohexane
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 201.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.0±6.0 kJ/mol
Flash Point: 80.2±10.9 °C
Index of Refraction: 1.461
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.63
ACD/KOC (pH 5.5): 561.22
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.63
ACD/KOC (pH 7.4): 561.22
Polar Surface Area: 20 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 157.5±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0263  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  675.8
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1689.6 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:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.284E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -3.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.368
      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)    :   0.6531
   Biowin6 (MITI Non-Linear Model):   0.7289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5401
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 6.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  5.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  4.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4040 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.79
      Log Koc:  1.670 

 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 = 1.639 (BCF = 43.51)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      57.08  hours   (2.378 days)
    Half-Life from Model Lake :      722.7  hours   (30.11 days)

 Removal In Wastewater Treatment:
    Total removal:               6.68  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.89  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            11.5         1000       
   Water     24.7            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.445           3.24e+003    0          
     Persistence Time: 456 hr




                    

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