ChemSpider 2D Image | 2,2'-[1,4-Cyclohexanediylbis(methyleneoxymethylene)]dioxirane | C14H24O4

2,2'-[1,4-Cyclohexanediylbis(methyleneoxymethylene)]dioxirane

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID55618

More details:

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

2,2'-[1,4-Cyclohexandiylbis(methylenoxymethylen)]dioxiran [German] [ACD/IUPAC Name]
2,2'-[1,4-Cyclohexanediylbis(methyleneoxymethylene)]dioxirane [ACD/IUPAC Name]
2,2'-[1,4-Cyclohexanediylbis(méthylèneoxyméthylène)]dioxirane [French] [ACD/IUPAC Name]
2,2'-[Cyclohexane-1,4-diylbis(methyleneoxymethylene)]dioxirane
238-098-4 [EINECS]
OXIRANE, 2,2'-(1,4-CYCLOHEXANEDIYLBIS(METHYLENEOXYMETHYLENE))BIS-
Oxirane, 2,2'-[1,4-cyclohexanediylbis(methyleneoxymethylene)]bis- [ACD/Index Name]
[14228-73-0] [RN]
1,4-Bis((2,3-epoxypropoxy)methyl)cyclohexane
1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

338028_ALDRICH [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 369.0±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 130.2±27.8 °C
    Index of Refraction: 1.486
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.59
    ACD/KOC (pH 5.5): 148.52
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.59
    ACD/KOC (pH 7.4): 148.52
    Polar Surface Area: 44 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 234.9±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00025  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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):  1016
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-010  atm-m3/mole
   Group Method:   2.13E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.300E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -7.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7639
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3212
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6512
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 9.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  0.000454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2250 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (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 :  5.015E-003  L/mol-sec
  Ka Half-Life at pH 7:      43.798  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.501 (BCF = 3.167)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+006  hours   (8.137E+004 days)
    Half-Life from Model Lake :  2.13E+007  hours   (8.877E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00531         4.65         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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