ChemSpider 2D Image | pulegol | C10H18O

pulegol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID83765

More details:

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

2-Isopropyliden-5-methylcyclohexanol [German] [ACD/IUPAC Name]
2-Isopropylidene-5-methylcyclohexanol [ACD/IUPAC Name]
2-Isopropylidène-5-méthylcyclohexanol [French] [ACD/IUPAC Name]
529-02-2 [RN]
5-methyl-2-(1-methylethylidene)cyclohexanol
Cyclohexanol, 5-methyl-2-(1-methylethylidene)- [ACD/Index Name]
pulegol
(+)-trans-Pulegol
208-448-0 [EINECS]
4-terpineol
More...

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

C02484 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 227.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 91.3±13.7 °C
Index of Refraction: 1.486
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.76
ACD/KOC (pH 5.5): 1396.24
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.76
ACD/KOC (pH 7.4): 1396.24
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 165.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00961  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  279.1
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1977.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.988E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -3.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4997
   Biowin6 (MITI Non-Linear Model):   0.3979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 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):  1.2 Pa (0.009 mm Hg)
  Log Koa (Koawin est  ): 6.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  8.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-005 
       Mackay model           :  0.0002 
       Octanol/air (Koa) model:  6.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8409 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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): 0.000145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.19
      Log Koc:  1.821 

 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 = 1.938 (BCF = 86.64)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.36  hours   (1.682 days)
    Half-Life from Model Lake :      544.4  hours   (22.69 days)

 Removal In Wastewater Treatment:
    Total removal:              12.39  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.31  percent
    Total to Air:                0.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0231          0.206        1000       
   Water     23.8            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.918           3.24e+003    0          
     Persistence Time: 454 hr

Click to predict properties on the Chemicalize site


Advertisement