ChemSpider 2D Image | 2-[(2-Ethoxyethoxy)methyl]oxirane | C7H14O3

2-[(2-Ethoxyethoxy)methyl]oxirane

  • Molecular FormulaC7H14O3
  • Average mass146.184 Da
  • Monoisotopic mass146.094299 Da
  • ChemSpider ID10642710

More details:

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

2-[(2-Ethoxyethoxy)methyl]oxiran [German] [ACD/IUPAC Name]
2-[(2-Ethoxyethoxy)methyl]oxirane [ACD/IUPAC Name]
2-[(2-Éthoxyéthoxy)méthyl]oxirane [French] [ACD/IUPAC Name]
Oxirane, 2-[(2-ethoxyethoxy)methyl]- [ACD/Index Name]
16495-58-2 [RN]
ethoxyethyl glycidyl ether

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

Density: 1.0±0.1 g/cm3
Boiling Point: 197.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 62.9±17.7 °C
Index of Refraction: 1.434
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 47.53
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.53
Polar Surface Area: 31 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 144.1±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.116e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1136e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-008  atm-m3/mole
   Group Method:   5.60E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.792E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3641
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8501  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5119
   Biowin6 (MITI Non-Linear Model):   0.4572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0082
 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):  197 Pa (1.48 mm Hg)
  Log Koa (Koawin est  ): 5.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-008 
       Octanol/air (Koa) model:  1.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  8.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6950 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.83E-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]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.545E-003  L/mol-sec
  Ka Half-Life at pH 7:      61.947  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+004  hours   (766.2 days)
    Half-Life from Model Lake : 2.007E+005  hours   (8363 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       0.519           9.27         1000       
   Water     42.5            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 448 hr

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