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ChemSpider 2D Image | 1alpha,3alpha,4beta-p-menthane-3,8-diol | C10H20O2

1α,3α,4β-p-menthane-3,8-diol

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID8972598
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,2S,5S)-2-(2-Hydroxy-2-propanyl)-5-methylcyclohexanol [German] [ACD/IUPAC Name]
(1S,2S,5S)-2-(2-Hydroxy-2-propanyl)-5-methylcyclohexanol [ACD/IUPAC Name]
(1S,2S,5S)-2-(2-Hydroxy-2-propanyl)-5-méthylcyclohexanol [French] [ACD/IUPAC Name]
1α,3α,4β-p-menthane-3,8-diol
Cyclohexanemethanol, 2-hydroxy-α,α,4-trimethyl-, (1S,2S,4S)- [ACD/Index Name]
( -)-Isopulegol hydrate
(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methyl-1-cyclohexanol
(1R,2R,5R)-2-(1-hydroxy-1-methyl-ethyl)-5-methyl-cyclohexan-1-ol
(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol
(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
More...

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

CHEBI:16053 [DBID]
EPA Pesticide Chemical Code 011550 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.7±6.0 kJ/mol
Flash Point: 120.7±13.0 °C
Index of Refraction: 1.487
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 18.00
ACD/KOC (pH 5.5): 275.49
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 18.00
ACD/KOC (pH 7.4): 275.49
Polar Surface Area: 40 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 170.7±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000479  (Modified Grain method)
    Subcooled liquid VP: 0.000754 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):  670.7
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37040 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-007  atm-m3/mole
   Group Method:   2.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -4.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6403
   Biowin2 (Non-Linear Model)     :   0.4893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5261
   Biowin6 (MITI Non-Linear Model):   0.3396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1542
 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):  0.101 Pa (0.000754 mm Hg)
  Log Koa (Koawin est  ): 6.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  2.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.000168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0807 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00173 (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 = 1.060 (BCF = 11.47)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1383  hours   (57.64 days)
    Half-Life from Model Lake :  1.52E+004  hours   (633.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.786           8.53         1000       
   Water     28.3            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.144           3.24e+003    0          
     Persistence Time: 449 hr




                    

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