ChemSpider 2D Image | 4-Isopropylidene-1-methyl-1,2-cyclohexanediol | C10H18O2

4-Isopropylidene-1-methyl-1,2-cyclohexanediol

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID128857

More details:






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

1,2-Cyclohexanediol, 1-methyl-4-(1-methylethylidene)- [ACD/Index Name]
4-Isopropyliden-1-methyl-1,2-cyclohexandiol [German] [ACD/IUPAC Name]
4-Isopropylidene-1-methyl-1,2-cyclohexanediol [ACD/IUPAC Name]
4-Isopropylidène-1-méthyl-1,2-cyclohexanediol [French] [ACD/IUPAC Name]
4-Menth-8-en-1,2-diol
89708-25-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 247.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.3±6.0 kJ/mol
Flash Point: 108.8±21.9 °C
Index of Refraction: 1.521
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.63
ACD/KOC (pH 5.5): 364.66
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.63
ACD/KOC (pH 7.4): 364.66
Polar Surface Area: 40 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 160.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    Subcooled liquid VP: 0.000386 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  628.3
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-007  atm-m3/mole
   Group Method:   5.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.418E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.4964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7708  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5072
   Biowin6 (MITI Non-Linear Model):   0.4139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  0.0515 Pa (0.000386 mm Hg)
  Log Koa (Koawin est  ): 6.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-005 
       Octanol/air (Koa) model:  1.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0021 
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4684 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.094 (BCF = 12.41)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1121  hours   (46.73 days)
    Half-Life from Model Lake : 1.234E+004  hours   (514.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0229          0.202        1000       
   Water     28.8            360          1000       
   Soil      71              720          1000       
   Sediment  0.155           3.24e+003    0          
     Persistence Time: 432 hr




                    

Click to predict properties on the Chemicalize site






Advertisement