ChemSpider 2D Image | (-)-menthyl methyl ether | C11H22O

(-)-menthyl methyl ether

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID198725

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(-)-menthyl methyl ether
(1S,2R,4R)-1-Isopropyl-2-methoxy-4-methylcyclohexan [German] [ACD/IUPAC Name]
(1S,2R,4R)-1-Isopropyl-2-methoxy-4-methylcyclohexane [ACD/IUPAC Name]
(1S,2R,4R)-1-Isopropyl-2-méthoxy-4-méthylcyclohexane [French] [ACD/IUPAC Name]
(1S,2R,4R)-2-Methoxy-4-methyl-1-(1-methylethyl)cyclohexane
1565-76-0 [RN]
216-365-6 [EINECS]
2409463 [Beilstein]
Cyclohexane, 2-methoxy-4-methyl-1-(1-methylethyl)-, (1S,2R,4R)- [ACD/Index Name]
L6TJ AY1&1 BO1 D1 &&[1R-(1a,2ß,5a)]- Form [WLN]
More...

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

89677W03FF [DBID]
NSC21191 [DBID]
NSC22261 [DBID]
UNII:89677W03FF [DBID]
UNII-89677W03FF [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: 191.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.0±3.0 kJ/mol
    Flash Point: 61.4±14.2 °C
    Index of Refraction: 1.438
    Molar Refractivity: 52.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1068.83
    ACD/KOC (pH 5.5): 5124.97
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1068.83
    ACD/KOC (pH 7.4): 5124.97
    Polar Surface Area: 9 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 26.2±5.0 dyne/cm
    Molar Volume: 200.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.764  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.08
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-003  atm-m3/mole
   Group Method:   3.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.526E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -0.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3191
   Biowin2 (Non-Linear Model)     :   0.0553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1470
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 4.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  1.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  1.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4056 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.1
      Log Koc:  2.362 

 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 = 2.442 (BCF = 276.7)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.547  hours
    Half-Life from Model Lake :      126.3  hours   (5.263 days)

 Removal In Wastewater Treatment:
    Total removal:              68.46  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    26.08  percent
    Total to Air:               42.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            7.92         1000       
   Water     16.4            360          1000       
   Soil      79.7            720          1000       
   Sediment  2.49            3.24e+003    0          
     Persistence Time: 385 hr

    Click to predict properties on the Chemicalize site


    Advertisement