ChemSpider 2D Image | O-ethylmenthol | C12H24O

O-ethylmenthol

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID7969841

More details:






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

2-Ethoxy-1-isopropyl-4-methylcyclohexan [German] [ACD/IUPAC Name]
2-Ethoxy-1-isopropyl-4-methylcyclohexane [ACD/IUPAC Name]
2-Éthoxy-1-isopropyl-4-méthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 2-ethoxy-4-methyl-1-(1-methylethyl)- [ACD/Index Name]
O-ethylmenthol
164351-97-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 210.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 73.7±14.2 °C
Index of Refraction: 1.441
Molar Refractivity: 57.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2119.03
ACD/KOC (pH 5.5): 8364.61
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2119.03
ACD/KOC (pH 7.4): 8364.61
Polar Surface Area: 9 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 26.8±5.0 dyne/cm
Molar Volume: 216.8±5.0 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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.297  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.54
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-003  atm-m3/mole
   Group Method:   4.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -0.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3124
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.1021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1210
 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):  36.7 Pa (0.275 mm Hg)
  Log Koa (Koawin est  ): 5.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-008 
       Octanol/air (Koa) model:  3.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-006 
       Mackay model           :  6.55E-006 
       Octanol/air (Koa) model:  2.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7494 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.3
      Log Koc:  2.628 

 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 = 2.820 (BCF = 660.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.552  hours
    Half-Life from Model Lake :      130.8  hours   (5.449 days)

 Removal In Wastewater Treatment:
    Total removal:              80.23  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    47.10  percent
    Total to Air:               32.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            6.8          1000       
   Water     14.8            360          1000       
   Soil      77.6            720          1000       
   Sediment  6.59            3.24e+003    0          
     Persistence Time: 423 hr




                    

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