ChemSpider 2D Image | EM7350000 | C4H6O

EM7350000

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID12997

More details:






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

213-210-4 [EINECS]
2-ethenyloxirane
2-Vinyloxiran [German] [ACD/IUPAC Name]
2-Vinyloxirane [ACD/IUPAC Name]
2-Vinyloxirane [French] [ACD/IUPAC Name]
3,4-EPOXY-1-BUTENE
930-22-3 [RN]
Butadiene monoxide
EM7350000
MFCD00005149 [MDL number]
More...

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

478ERR5NKR [DBID]
UNII:478ERR5NKR [DBID]
127574_ALDRICH [DBID]
95013_FLUKA [DBID]
AI3-16049 [DBID]
CCRIS 2614 [DBID]
e2 [DBID]
HSDB 5520 [DBID]
NCGC00091691-01 [DBID]
NSC 24251 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 70.0±9.0 °C at 760 mmHg
Vapour Pressure: 142.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±3.0 kJ/mol
Flash Point: -50.0±0.0 °C
Index of Refraction: 1.578
Molar Refractivity: 21.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.15
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.15
Polar Surface Area: 13 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 65.1±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  55.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  154  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -135 deg C
    BP  (exp database):  68 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.241e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46413 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -2.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3668
   Biowin2 (Non-Linear Model)     :   0.1953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5558
   Biowin6 (MITI Non-Linear Model):   0.6428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2777
 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):  2.01E+004 Pa (151 mm Hg)
  Log Koa (Koawin est  ): 2.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-010 
       Octanol/air (Koa) model:  2.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-009 
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7313 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.802 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): 8.65E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.491
      Log Koc:  0.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.425E+001  L/mol-sec
  Ka Half-Life at pH 7:       2.343  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000158 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.957  hours
    Half-Life from Model Lake :      113.4  hours   (4.723 days)

 Removal In Wastewater Treatment:
    Total removal:               9.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                7.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            6.77         1000       
   Water     51.2            360          1000       
   Soil      46              720          1000       
   Sediment  0.0984          3.24e+003    0          
     Persistence Time: 200 hr




                    

Click to predict properties on the Chemicalize site






Advertisement