ChemSpider 2D Image | 1-Methoxy-4-(2-methoxy-2-propanyl)-1-methylcyclohexane | C12H24O2

1-Methoxy-4-(2-methoxy-2-propanyl)-1-methylcyclohexane

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID2283499

More details:






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

1-methoxy-4-(1-methoxy-1-methylethyl)-1-methylcyclohexane
1-Methoxy-4-(2-methoxy-2-propanyl)-1-methylcyclohexan [German] [ACD/IUPAC Name]
1-Methoxy-4-(2-methoxy-2-propanyl)-1-methylcyclohexane [ACD/IUPAC Name]
1-Méthoxy-4-(2-méthoxy-2-propanyl)-1-méthylcyclohexane [French] [ACD/IUPAC Name]
1-Methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane
248-127-2 [EINECS]
26946-66-7 [RN]
Cyclohexane, 1-methoxy-4-(1-methoxy-1-methylethyl)-1-methyl- [ACD/Index Name]
1,8-dimethoxy-p-menthane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 219.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 57.8±18.0 °C
Index of Refraction: 1.444
Molar Refractivity: 59.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.36
ACD/KOC (pH 5.5): 915.58
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.36
ACD/KOC (pH 7.4): 915.58
Polar Surface Area: 18 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 28.3±5.0 dyne/cm
Molar Volume: 222.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.54
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3070.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-005  atm-m3/mole
   Group Method:   2.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.331E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -2.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4104
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3478
   Biowin6 (MITI Non-Linear Model):   0.1468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1853
 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):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 5.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  2.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  1.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2276 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.79
      Log Koc:  1.516 

 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 = 1.851 (BCF = 71)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      310.6  hours   (12.94 days)
    Half-Life from Model Lake :       3508  hours   (146.1 days)

 Removal In Wastewater Treatment:
    Total removal:               9.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           10.6         1000       
   Water     18.3            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.849           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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