ChemSpider 2D Image | 4-Methoxycyclohexanol | C7H14O2

4-Methoxycyclohexanol

  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID123760

More details:

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

18068-06-9 [RN]
4-Methoxycyclohexanol [ACD/IUPAC Name]
4-Methoxycyclohexanol [German] [ACD/IUPAC Name]
4-Méthoxycyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 4-methoxy- [ACD/Index Name]
(1s,4s)-4-Methoxycyclohexanol
14527-42-5 [RN]
22188-03-0 [RN]
4-methoxycyclohexan-1-ol
4-methoxy-cyclohexanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 217.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.7±6.0 kJ/mol
Flash Point: 89.1±12.7 °C
Index of Refraction: 1.457
Molar Refractivity: 35.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 74.61
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.61
Polar Surface Area: 29 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 33.2±5.0 dyne/cm
Molar Volume: 130.8±5.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0828  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.181e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4512e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-008  atm-m3/mole
   Group Method:   9.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -5.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4969
   Biowin2 (Non-Linear Model)     :   0.2402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5916
   Biowin6 (MITI Non-Linear Model):   0.5917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2309
 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):  9.89 Pa (0.0742 mm Hg)
  Log Koa (Koawin est  ): 6.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-007 
       Octanol/air (Koa) model:  6.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  5.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7980 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.38
      Log Koc:  0.140 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.859E+004  hours   (2858 days)
    Half-Life from Model Lake : 7.483E+005  hours   (3.118E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           7.38         1000       
   Water     37.7            360          1000       
   Soil      62              720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 530 hr

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