ChemSpider 2D Image | 2,2-Dimethoxynonane | C11H24O2

2,2-Dimethoxynonane

  • Molecular FormulaC11H24O2
  • Average mass188.307 Da
  • Monoisotopic mass188.177628 Da
  • ChemSpider ID94225

More details:

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

2,2-Dimethoxynonan [German] [ACD/IUPAC Name]
2,2-Dimethoxynonane [ACD/IUPAC Name]
2,2-Diméthoxynonane [French] [ACD/IUPAC Name]
258-283-3 [EINECS]
52972-16-4 [RN]
Nonane, 2,2-dimethoxy- [ACD/Index Name]
5398-60-7 [RN]
Isononylaldehyde dimethyl acetal
Nonane,2,2-dimethoxy-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 201.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 47.1±18.0 °C
Index of Refraction: 1.421
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 611.78
ACD/KOC (pH 5.5): 3437.53
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.78
ACD/KOC (pH 7.4): 3437.53
Polar Surface Area: 18 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 222.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.366  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.1
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.979E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -1.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1123
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5206
   Biowin6 (MITI Non-Linear Model):   0.4822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4927
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  45.1 Pa (0.338 mm Hg)
  Log Koa (Koawin est  ): 6.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-008 
       Octanol/air (Koa) model:  2.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  2.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1244 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.1
      Log Koc:  1.382 

 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 = 2.632 (BCF = 428.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000488 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.047  hours
    Half-Life from Model Lake :      148.3  hours   (6.179 days)

 Removal In Wastewater Treatment:
    Total removal:              53.76  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    43.89  percent
    Total to Air:                9.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.25            19.6         1000       
   Water     16.3            360          1000       
   Soil      77.2            720          1000       
   Sediment  4.28            3.24e+003    0          
     Persistence Time: 444 hr

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