ChemSpider 2D Image | 3,3-Bis(methoxymethyl)-2,5-dimethylhexane | C12H26O2

3,3-Bis(methoxymethyl)-2,5-dimethylhexane

  • Molecular FormulaC12H26O2
  • Average mass202.334 Da
  • Monoisotopic mass202.193283 Da
  • ChemSpider ID9313271

More details:

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

129228-21-3 [RN]
2-Isobutyl-2-isopropyl-1,3-dimethoxypropane
2-Isobutyl-2-isopropylpropane-1,3-diol dimethyl ether
3,3-Bis(methoxymethyl)-2,5-dimethylhexan [German] [ACD/IUPAC Name]
3,3-bis(methoxy-methyl)-2,5-dimethylhexane
3,3-Bis(methoxymethyl)-2,5-dimethylhexane [ACD/IUPAC Name]
3,3-Bis(méthoxyméthyl)-2,5-diméthylhexane [French] [ACD/IUPAC Name]
430-800-9 [EINECS]
Hexane, 3,3-bis(methoxymethyl)-2,5-dimethyl- [ACD/Index Name]
1-methoxy-2-(methoxymethyl)-4-methyl-2-(propan-2-yl)pentane
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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: 191.7±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: 34.4±18.0 °C
    Index of Refraction: 1.422
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.47
    ACD/KOC (pH 5.5): 1137.35
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.47
    ACD/KOC (pH 7.4): 1137.35
    Polar Surface Area: 18 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 25.3±3.0 dyne/cm
    Molar Volume: 240.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.444  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.92
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  853.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-004  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -2.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2274
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.1273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7438
 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):  54.5 Pa (0.409 mm Hg)
  Log Koa (Koawin est  ): 5.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-008 
       Octanol/air (Koa) model:  1.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-006 
       Mackay model           :  4.4E-006 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5294 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.76
      Log Koc:  1.541 

 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 = 1.967 (BCF = 92.63)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.78  hours   (1.241 days)
    Half-Life from Model Lake :      444.1  hours   (18.51 days)

 Removal In Wastewater Treatment:
    Total removal:              13.47  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.89  percent
    Total to Air:                1.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.527           11.4         1000       
   Water     16.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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