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(2E)-1-Oxo-2-buten-1-ylium

ChemSpider ID: 10301775
Molecular Formula: C₄H₅O
Monoisotopic mass: 69.033493 Da
Systematic name

(2E)-1-Oxo-2-buten-1-ylium
SMILES and InChIs

SMILES:

C\C=C\[C+]=O Copied

Std. InChI:

InChI=1S/C4H5O/c1-2-3-4-5/h2-3H,1H3/q+1/b3-2+ Copied

Std. InChIKey:

YSRLHHRXKODSRH-NSCUHMNNSA-N 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:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76.5 deg C
    BP  (exp database):  104 deg C
    VP  (exp database):  3.00E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.148e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.81e+005 mg/L (20 deg C)
        Exper. Ref:  BAXTER,WFJR (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4148e+005 mg/L
    Wat Sol (Exper. database match) =  181000.00
       Exper. Ref:  BAXTER,WFJR (1979)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-005  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
   Exper Database: 1.94E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.003E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -3.403  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9278
   Biowin6 (MITI Non-Linear Model):   0.9652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7320
 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):  4E+003 Pa (30 mm Hg)
  Log Koa (Koawin est  ): 4.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-010 
       Octanol/air (Koa) model:  2.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-008 
       Mackay model           :  6E-008 
       Octanol/air (Koa) model:  1.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1900 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  38.7740 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      26.12  hours   (1.088 days)
    Half-Life from Model Lake :      355.2  hours   (14.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            6.82         1000       
   Water     47              360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 311 hr