ChemSpider 2D Image | 1,2-EPOXY-5-HEXENE | C6H10O

1,2-EPOXY-5-HEXENE

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID59693

More details:






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

5,6-Epoxy-1-hexene
1,2-EPOXY-5-HEXENE
10353-53-4 [RN]
2-(3-Buten-1-yl)oxiran [German] [ACD/IUPAC Name]
2-(3-Buten-1-yl)oxirane [ACD/IUPAC Name]
2-(3-Butén-1-yl)oxirane [French] [ACD/IUPAC Name]
2-(But-3-en-1-yl)oxirane
Oxirane, 2-(3-buten-1-yl)- [ACD/Index Name]
(+)1,2-epoxyhex-5-ene
(2R)-2-(But-3-en-1-yl)oxirane
More...

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

MFCD00010051 [DBID]
260347_ALDRICH [DBID]
BRN 0104509 [DBID]
CCRIS 3748 [DBID]
e2 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.0±0.0 °C at 760 mmHg
Vapour Pressure: 18.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.37
ACD/KOC (pH 5.5): 100.08
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 100.08
Polar Surface Area: 13 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 110.0±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4110
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5480.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-004  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -1.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3535
   Biowin2 (Non-Linear Model)     :   0.1401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5712
   Biowin6 (MITI Non-Linear Model):   0.6540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3297
 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):  4.45E+003 Pa (33.4 mm Hg)
  Log Koa (Koawin est  ): 3.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-010 
       Octanol/air (Koa) model:  1.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-008 
       Mackay model           :  5.39E-008 
       Octanol/air (Koa) model:  8.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3601 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.372 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.91E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.396E-002  L/mol-sec
  Ka Half-Life at pH 7:       4.070  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.616 (BCF = 4.131)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000278 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.097  hours
    Half-Life from Model Lake :      116.9  hours   (4.869 days)

 Removal In Wastewater Treatment:
    Total removal:              13.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:               11.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.44            6.33         1000       
   Water     40.7            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 215 hr




                    

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