ChemSpider 2D Image | 1,2,4-trihydroxymenthane | C10H20O3

1,2,4-trihydroxymenthane

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID460486

More details:

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

1,2,4-Cyclohexanetriol, 1-methyl-4-(1-methylethyl)- [ACD/Index Name]
1,2,4-trihydroxymenthane
1-methyl-4-(propan-2-yl)cyclohexane-1,2,4-triol
4-Isopropyl-1-methyl-1,2,4-cyclohexanetriol [ACD/IUPAC Name]
4-Isopropyl-1-méthyl-1,2,4-cyclohexanetriol [French] [ACD/IUPAC Name]
4-Isopropyl-1-methyl-1,2,4-cyclohexantriol [German] [ACD/IUPAC Name]
4-isopropyl-1-methylcyclohexane-1,2,4-triol
Menthane, 1,2,4-trihydroxy
1,4-Epoxy-p-menthane-2,3-diol
1-Methyl-4-propan-2-ylcyclohexane-1,2,4-triol
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 128.9±21.9 °C
Index of Refraction: 1.523
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 102.61
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 102.61
Polar Surface Area: 61 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 166.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 3.82E-005 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):  1.076e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-008  atm-m3/mole
   Group Method:   2.68E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -6.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4488
   Biowin2 (Non-Linear Model)     :   0.1199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4706
   Biowin6 (MITI Non-Linear Model):   0.3615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4248
 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):  0.00509 Pa (3.82E-005 mm Hg)
  Log Koa (Koawin est  ): 6.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000589 
       Octanol/air (Koa) model:  1.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.045 
       Octanol/air (Koa) model:  0.000143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4764 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0329 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.958E+004  hours   (1649 days)
    Half-Life from Model Lake : 4.318E+005  hours   (1.799E+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       0.161           4.8          1000       
   Water     46.1            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0939          8.1e+003     0          
     Persistence Time: 786 hr

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