ChemSpider 2D Image | 2,5-Dimethoxy-2,5-dimethyl-1,4-dioxane | C8H16O4

2,5-Dimethoxy-2,5-dimethyl-1,4-dioxane

  • Molecular FormulaC8H16O4
  • Average mass176.210 Da
  • Monoisotopic mass176.104858 Da
  • ChemSpider ID307430

More details:

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

1,4-Dioxane, 2,5-dimethoxy-2,5-dimethyl- [ACD/Index Name]
2,5-Dimethoxy-2,5-dimethyl-1,4-dioxan [German] [ACD/IUPAC Name]
2,5-Dimethoxy-2,5-dimethyl-1,4-dioxane [ACD/IUPAC Name]
2,5-Diméthoxy-2,5-diméthyl-1,4-dioxane [French] [ACD/IUPAC Name]
2,5-Dimethoxy-2,5-dimethyl-[1,4]dioxane
7504-90-7 [RN]
MFCD00778749

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

Enamine_001286 [DBID]
NSC404812 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 201.6±40.0 °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: 75.8±34.2 °C
    Index of Refraction: 1.436
    Molar Refractivity: 44.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 3.21
    ACD/KOC (pH 5.5): 80.30
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 3.21
    ACD/KOC (pH 7.4): 80.30
    Polar Surface Area: 37 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 30.2±5.0 dyne/cm
    Molar Volume: 168.4±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.433  (Modified Grain method)
    Subcooled liquid VP: 0.473 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4236
       log Kow used: 1.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1284e+005 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -6.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0936
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3701
   Biowin6 (MITI Non-Linear Model):   0.1623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4197
 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):  63.1 Pa (0.473 mm Hg)
  Log Koa (Koawin est  ): 7.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-008 
       Octanol/air (Koa) model:  1.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-006 
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  0.00143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4930 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.76E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.321 (BCF = 2.093)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+005  hours   (4529 days)
    Half-Life from Model Lake : 1.186E+006  hours   (4.941E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0719          6.04         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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