ChemSpider 2D Image | MFCD00060817 | C11H22O

MFCD00060817

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID126918

More details:






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

(-)-1-CYCLOHEXYL-2,2-DIMETHYL-1-PROPANOL
1-Cyclohexyl-2,2-dimethyl-1-propanol [ACD/IUPAC Name]
1-Cyclohexyl-2,2-dimethyl-1-propanol [German] [ACD/IUPAC Name]
1-Cyclohexyl-2,2-diméthyl-1-propanol [French] [ACD/IUPAC Name]
62039-14-9 [RN]
Cyclohexanemethanol, α-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD00060817
15972-13-1 [RN]
1-cyclohexyl-2,2-dimethylpropan-1-ol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 223.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 95.1±8.6 °C
Index of Refraction: 1.465
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: 3.45
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.52
ACD/KOC (pH 5.5): 1187.16
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.52
ACD/KOC (pH 7.4): 1187.16
Polar Surface Area: 20 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 189.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.17
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  674.97 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:   3.01E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.4963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4959
   Biowin6 (MITI Non-Linear Model):   0.5060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3306
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 6.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  2.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.000193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5898 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.9
      Log Koc:  2.037 

 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 = 2.309 (BCF = 203.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.72  hours   (1.113 days)
    Half-Life from Model Lake :      400.9  hours   (16.7 days)

 Removal In Wastewater Treatment:
    Total removal:              27.16  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.67  percent
    Total to Air:                1.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            11.9         1000       
   Water     22.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  2.35            3.24e+003    0          
     Persistence Time: 466 hr




                    

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