ChemSpider 2D Image | ((2-(2-(Isobutoxy)ethoxy)ethoxy)methyl)oxirane | C11H22O4

((2-(2-(Isobutoxy)ethoxy)ethoxy)methyl)oxirane

  • Molecular FormulaC11H22O4
  • Average mass218.290 Da
  • Monoisotopic mass218.151810 Da
  • ChemSpider ID4675356

More details:

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

((2-(2-(Isobutoxy)ethoxy)ethoxy)methyl)oxirane
2-[[2-[2-(2-Methylpropoxy)ethoxy]ethoxy]methyl]oxirane
2-{[2-(2-Isobutoxyethoxy)ethoxy]methyl}oxiran [German] [ACD/IUPAC Name]
2-{[2-(2-Isobutoxyethoxy)ethoxy]methyl}oxirane [ACD/IUPAC Name]
2-{[2-(2-Isobutoxyéthoxy)éthoxy]méthyl}oxirane [French] [ACD/IUPAC Name]
256-539-9 [EINECS]
50321-23-8 [RN]
Oxirane, 2-[[2-[2-(2-methylpropoxy)ethoxy]ethoxy]methyl]- [ACD/Index Name]
[[2-[2-(isobutoxy)ethoxy]ethoxy]methyl]oxirane
2-({2-[2-(2-METHYLPROPOXY)ETHOXY]ETHOXY}METHYL)OXIRANE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 283.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 95.9±28.6 °C
Index of Refraction: 1.446
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.86
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 88.86
Polar Surface Area: 40 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 216.9±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0206  (Modified Grain method)
    Subcooled liquid VP: 0.0267 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.429e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7172e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   2.87E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.141E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7458
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4425
 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):  3.56 Pa (0.0267 mm Hg)
  Log Koa (Koawin est  ): 7.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-007 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-005 
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6696 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.89E-005 (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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.161E+005  hours   (3.4E+004 days)
    Half-Life from Model Lake : 8.903E+006  hours   (3.71E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.014           5.17         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 975 hr

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