ChemSpider 2D Image | 2,2-Dimethoxyethanol | C4H10O3

2,2-Dimethoxyethanol

  • Molecular FormulaC4H10O3
  • Average mass106.120 Da
  • Monoisotopic mass106.062996 Da
  • ChemSpider ID472323

More details:






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

2,2-Dimethoxyethanol [ACD/IUPAC Name]
2,2-Dimethoxyethanol [German] [ACD/IUPAC Name]
2,2-Diméthoxyéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2-dimethoxy- [ACD/Index Name]
2,2-Dimethoxy-ethanol
250-398-7 [EINECS]
30934-97-5 [RN]
EINECS 250-398-7
Glycoaldehyde dimethyl acetal
GLYCOLALDEHYDE DIMETHYL ACETAL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02510131 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 146.1±20.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.6±6.0 kJ/mol
Flash Point: 42.2±21.8 °C
Index of Refraction: 1.401
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.10
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.10
Polar Surface Area: 39 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 105.2±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.437e+005
       log Kow used: -0.29 (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 :   2.46E-009  atm-m3/mole
   Group Method:   6.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.362E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1610
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1073  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8046  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5601
   Biowin6 (MITI Non-Linear Model):   0.6503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1553
 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):  185 Pa (1.39 mm Hg)
  Log Koa (Koawin est  ): 6.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-008 
       Octanol/air (Koa) model:  1.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  0.0001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5536 E-12 cm3/molecule-sec
      Half-Life =     0.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+005  hours   (1.022E+004 days)
    Half-Life from Model Lake : 2.675E+006  hours   (1.114E+005 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       0.0563          17.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 570 hr




                    

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