ChemSpider 2D Image | 2-(Hydroxymethoxy)ethanol | C3H8O3

2-(Hydroxymethoxy)ethanol

  • Molecular FormulaC3H8O3
  • Average mass92.094 Da
  • Monoisotopic mass92.047340 Da
  • ChemSpider ID2283029

More details:






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

13149-79-6 [RN]
2-(Hydroxymethoxy)ethanol [ACD/IUPAC Name]
2-(Hydroxymethoxy)ethanol [German] [ACD/IUPAC Name]
2-(Hydroxyméthoxy)éthanol [French] [ACD/IUPAC Name]
236-090-5 [EINECS]
Ethanol, 2-(hydroxymethoxy)- [ACD/Index Name]
Ethylene glycol semiformal

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

20GU0RN3QJ [DBID]
UNII:20GU0RN3QJ [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 111.8±15.0 °C at 760 mmHg
Vapour Pressure: 11.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.8±6.0 kJ/mol
Flash Point: 21.4±20.4 °C
Index of Refraction: 1.436
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.30
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 50 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 79.4±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0646  (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: -1.97 (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 :   1.53E-009  atm-m3/mole
   Group Method:   2.28E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.829E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -7.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6738
   Biowin2 (Non-Linear Model)     :   0.6241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3069  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9102
   Biowin6 (MITI Non-Linear Model):   0.9551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9223
 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):  7.68 Pa (0.0576 mm Hg)
  Log Koa (Koawin est  ): 5.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-007 
       Octanol/air (Koa) model:  4.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-005 
       Mackay model           :  3.12E-005 
       Octanol/air (Koa) model:  3.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2496 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-005 (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: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.672E+005  hours   (1.53E+004 days)
    Half-Life from Model Lake : 4.006E+006  hours   (1.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0521          8.22         1000       
   Water     34.8            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0601          1.87e+003    0          
     Persistence Time: 379 hr




                    

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