ChemSpider 2D Image | 4,4-Bis(methoxymethyl)-2,6-dimethylheptane | C13H28O2

4,4-Bis(methoxymethyl)-2,6-dimethylheptane

  • Molecular FormulaC13H28O2
  • Average mass216.360 Da
  • Monoisotopic mass216.208923 Da
  • ChemSpider ID10643287

More details:

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

129228-07-5 [RN]
4,4-Bis(methoxymethyl)-2,6-dimethylheptan [German] [ACD/IUPAC Name]
4,4-Bis(methoxymethyl)-2,6-dimethylheptane [ACD/IUPAC Name]
4,4-Bis(méthoxyméthyl)-2,6-diméthylheptane [French] [ACD/IUPAC Name]
Heptane, 4,4-bis(methoxymethyl)-2,6-dimethyl- [ACD/Index Name]
1-METHOXY-2-(METHOXYMETHYL)-4-METHYL-2-(2-METHYLPROPYL)PENTANE
2,2-Bis(isobutyl)-1,3-dimethoxypropane
2,2-BIS-(ISOBUTYL)-1,3-DIMETHOXYPROPANE
Delete Heptane, 4,4-bis(methoxymethyl)-2,6-dimethyl-
MFCD07780237 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 203.1±8.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.1±3.0 kJ/mol
    Flash Point: 36.6±18.0 °C
    Index of Refraction: 1.425
    Molar Refractivity: 65.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 469.34
    ACD/KOC (pH 5.5): 2843.51
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 469.34
    ACD/KOC (pH 7.4): 2843.51
    Polar Surface Area: 18 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 25.8±3.0 dyne/cm
    Molar Volume: 256.6±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.1
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   4.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2341
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.1300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7178
 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):  21.7 Pa (0.163 mm Hg)
  Log Koa (Koawin est  ): 6.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  3.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-006 
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  2.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9424 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.03
      Log Koc:  1.793 

 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 = 2.345 (BCF = 221.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.25  hours
    Half-Life from Model Lake :      366.1  hours   (15.25 days)

 Removal In Wastewater Treatment:
    Total removal:              29.17  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.29  percent
    Total to Air:                1.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.497           10.7         1000       
   Water     15              900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  3.14            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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