ChemSpider 2D Image | 2-({2,2-Bis[(2-oxiranylmethoxy)methyl]butoxy}methyl)oxirane | C15H26O6

2-({2,2-Bis[(2-oxiranylmethoxy)methyl]butoxy}methyl)oxirane

  • Molecular FormulaC15H26O6
  • Average mass302.363 Da
  • Monoisotopic mass302.172943 Da
  • ChemSpider ID93067

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

2-({2,2-Bis[(2-oxiranylmethoxy)methyl]butoxy}methyl)oxiran [German] [ACD/IUPAC Name]
2-({2,2-Bis[(2-oxiranylmethoxy)methyl]butoxy}methyl)oxirane [ACD/IUPAC Name]
2-({2,2-Bis[(2-oxiranylméthoxy)méthyl]butoxy}méthyl)oxirane [French] [ACD/IUPAC Name]
2-({2,2-Bis[(oxiran-2-ylmethoxy)methyl]butoxy}methyl)oxirane
222-384-0 [EINECS]
oxirane, 2-[[2,2-bis[(oxiranylmethoxy)methyl]butoxy]methyl]-
[30499-70-8] [RN]
[3454-29-3] [RN]
1-(2,3-Epoxypropoxy)-2,2-bis((2,3-epoxypropoxy)methyl)butane
1-(2,3-epoxypropoxy)-2,2-bis[(2,3-epoxypropoxy)methyl]butane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

430269_ALDRICH [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: 410.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 167.9±28.6 °C
    Index of Refraction: 1.499
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.72
    ACD/KOC (pH 5.5): 51.24
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.72
    ACD/KOC (pH 7.4): 51.24
    Polar Surface Area: 65 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 257.1±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00026 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):  3.182e+004
       log Kow used: -0.50 (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:
       Diepoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-014  atm-m3/mole
   Group Method:   4.77E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -11.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6645
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3319
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1810
 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):  0.0347 Pa (0.00026 mm Hg)
  Log Koa (Koawin est  ): 11.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  0.0384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8576 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.005 (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 :  7.522E-003  L/mol-sec
  Ka Half-Life at pH 7:      29.199  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+010  hours   (8.57E+008 days)
    Half-Life from Model Lake : 2.244E+011  hours   (9.349E+009 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       6.95e-007       5.72         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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