ChemSpider 2D Image | 2,2'-Butane-1,4-diyldioxirane | C8H14O2

2,2'-Butane-1,4-diyldioxirane

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID16148

More details:






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

2,2'-(1,4-Butandiyl)dioxiran [German] [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)dioxirane [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)dioxirane [French] [ACD/IUPAC Name]
2,2'-Butane-1,4-diyldioxirane
Oxirane, 2,2'-(1,4-butanediyl)bis- [ACD/Index Name]
07/05/2426
1,2,7,8-DIEPOXYOCTANE
1,2,7,8-Diepoxyoctane?
1,2:7,8-Diepoxyoctane
1,2-Epoxy-7, 8-epoxyoctane
More...

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

139564_ALDRICH [DBID]
AI3-52822 [DBID]
BRN 0104873 [DBID]
CCRIS 963 [DBID]
NSC 269058 [DBID]
NSC269058 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 240.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 66.42
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 66.42
Polar Surface Area: 25 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 135.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5379
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-006  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -3.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0149
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5540
   Biowin6 (MITI Non-Linear Model):   0.5345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2644
 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):  139 Pa (1.04 mm Hg)
  Log Koa (Koawin est  ): 5.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-008 
       Octanol/air (Koa) model:  5.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-007 
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  4.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6487 E-12 cm3/molecule-sec
      Half-Life =     1.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-006 (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 :  1.192E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.843  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.367 (BCF = 2.326)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      273.9  hours   (11.41 days)
    Half-Life from Model Lake :       3088  hours   (128.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.16            38.6         1000       
   Water     38.8            360          1000       
   Soil      58              720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 388 hr




                    

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