ChemSpider 2D Image | Methoxymethanol | C2H6O2

Methoxymethanol

  • Molecular FormulaC2H6O2
  • Average mass62.068 Da
  • Monoisotopic mass62.036777 Da
  • ChemSpider ID56311

More details:






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

224-722-2 [EINECS]
4461-52-3 [RN]
Methanol, 1-methoxy- [ACD/Index Name]
Methoxymethanol [ACD/IUPAC Name]
Methoxymethanol [German] [ACD/IUPAC Name]
Méthoxyméthanol [French] [ACD/IUPAC Name]
30525-89-4 [RN]
CHEBI:46791
COCO DIMETHYL AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9T7K15960E [DBID]
UNII:9T7K15960E [DBID]
UNII-9T7K15960E [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 82.5±8.0 °C at 760 mmHg
Vapour Pressure: 51.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±6.0 kJ/mol
Flash Point: 39.9±6.3 °C
Index of Refraction: 1.364
Molar Refractivity: 14.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.88
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.66
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.66
Polar Surface Area: 29 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 65.4±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.40 (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 :   3.15E-008  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -5.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5294
   Biowin2 (Non-Linear Model)     :   0.4541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2133  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8779  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7399
   Biowin6 (MITI Non-Linear Model):   0.8889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6580
 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):  4.05E+003 Pa (30.4 mm Hg)
  Log Koa (Koawin est  ): 4.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-010 
       Octanol/air (Koa) model:  7.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-008 
       Mackay model           :  5.92E-008 
       Octanol/air (Koa) model:  6.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9105 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.3E-008 (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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      314.6  hours   (13.11 days)
    Half-Life from Model Lake :       3498  hours   (145.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            12.3         1000       
   Water     47.8            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 343 hr




                    

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