(E)-Ethylideneoxonium

ChemSpider ID: 10383514
Molecular Formula: C₂H₅O
Average mass: 45.060001 Da
Monoisotopic mass: 45.033489 Da
Systematic name

(E)-Ethylideneoxonium
SMILES and InChIs

SMILES:

C[C@H]=[O@H+] Copied

Std. InChI:

InChI=1S/C2H4O/c1-2-3/h2H,1H3/p+1 Copied

Std. InChIKey:

IKHGUXGNUITLKF-UHFFFAOYSA-O Copied
Cite this record
CSID:10383514, http://www.chemspider.com/Chemical-Structure.10383514.html (accessed 08:02, Jun 19, 2013) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -28.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -138.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.813e+004
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.614E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.9144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5278
   Biowin6 (MITI Non-Linear Model):   0.7585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 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):  5.28E+005 Pa (3.96E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-012 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-010 
       Mackay model           :  4.55E-010 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1073 E-12 cm3/molecule-sec
      Half-Life =     5.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.3E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000661 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.279  hours
    Half-Life from Model Lake :      70.24  hours   (2.927 days)

 Removal In Wastewater Treatment:
    Total removal:              60.33  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.86  percent
    Total to Air:               59.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.6            122          1000       
   Water     52.3            360          1000       
   Soil      5.97            720          1000       
   Sediment  0.0977          3.24e+003    0          
     Persistence Time: 123 hr