ChemSpider 2D Image | 1,1-Dimethoxy-2-(2-methoxyethoxy)ethane | C7H16O4

1,1-Dimethoxy-2-(2-methoxyethoxy)ethane

  • Molecular FormulaC7H16O4
  • Average mass164.199 Da
  • Monoisotopic mass164.104858 Da
  • ChemSpider ID51164

More details:

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

(2-Methoxyethoxy)acetaldehyde dimethyl acetal
1,1-Dimethoxy-2-(2-methoxyethoxy)ethan [German] [ACD/IUPAC Name]
1,1-Dimethoxy-2-(2-methoxyethoxy)ethane [ACD/IUPAC Name]
1,1-Diméthoxy-2-(2-méthoxyéthoxy)éthane [French] [ACD/IUPAC Name]
303-115-7 [EINECS]
94158-44-8 [RN]
Ethane, 1,1-dimethoxy-2-(2-methoxyethoxy)- [ACD/Index Name]
(2-Methoxyethoxy)acetaldehyde dimethylacetal
(2-Methoxyethoxy)-acetaldehyde dimethylacetal
(2-Methoxyethoxy)acetaldehydedimethylacetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I6YGX96BZO [DBID]
11928_FLUKA [DBID]
CCRIS 4693 [DBID]
UNII:I6YGX96BZO [DBID]
UNII-I6YGX96BZO [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: 183.1±25.0 °C at 760 mmHg
    Vapour Pressure: 1.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.2±3.0 kJ/mol
    Flash Point: 79.5±38.1 °C
    Index of Refraction: 1.403
    Molar Refractivity: 41.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.66
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.66
    Polar Surface Area: 37 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 26.8±3.0 dyne/cm
    Molar Volume: 169.9±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.265e+005
       log Kow used: -0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   1.86E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7201
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.1984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5195
 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):  191 Pa (1.43 mm Hg)
  Log Koa (Koawin est  ): 5.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-008 
       Octanol/air (Koa) model:  7.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-007 
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  5.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2457 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-007 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+004  hours   (2562 days)
    Half-Life from Model Lake :  6.71E+005  hours   (2.796E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.225           7.96         1000       
   Water     40.8            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 505 hr

    Click to predict properties on the Chemicalize site


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