ChemSpider 2D Image | 7-Methoxy-3,7-dimethyl-2-octanone | C11H22O2

7-Methoxy-3,7-dimethyl-2-octanone

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID3045585

More details:

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

2-Octanone, 7-methoxy-3,7-dimethyl- [ACD/Index Name]
53767-87-6 [RN]
7-Methoxy-3,7-dimethyl-2-octanon [German] [ACD/IUPAC Name]
7-Methoxy-3,7-dimethyl-2-octanone [ACD/IUPAC Name]
7-Méthoxy-3,7-diméthyl-2-octanone [French] [ACD/IUPAC Name]
7-methoxy-3,7-dimethyloctan-2-one
7-Methoxy-3,7-dimethyl-octan-2-one

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 252.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 88.5±16.2 °C
    Index of Refraction: 1.425
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.74
    ACD/KOC (pH 5.5): 511.61
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.74
    ACD/KOC (pH 7.4): 511.61
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 26.8±3.0 dyne/cm
    Molar Volume: 214.0±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.273  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  611.3
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3368.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-006  atm-m3/mole
   Group Method:   1.17E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -3.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1344
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.3914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6330
 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):  33.9 Pa (0.254 mm Hg)
  Log Koa (Koawin est  ): 6.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-008 
       Octanol/air (Koa) model:  2.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.2E-006 
       Mackay model           :  7.09E-006 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1180 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.46
      Log Koc:  1.242 

 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 = 1.035 (BCF = 10.83)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      684.4  hours   (28.52 days)
    Half-Life from Model Lake :       7581  hours   (315.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.774           18.2         1000       
   Water     26.2            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 896 hr

    Click to predict properties on the Chemicalize site


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