Methyleneoxonium

ChemSpider ID: 10266332
Molecular Formula: CH₃O
Average mass: 31.0334 Da
Monoisotopic mass: 31.017841 Da
Systematic name

Methyleneoxonium
SMILES and InChIs

SMILES:

[OH+]=C Copied

Std. InChI:

InChI=1S/CH2O/c1-2/h1H2/p+1 Copied

Std. InChIKey:

WSFSSNUMVMOOMR-UHFFFAOYSA-O Copied
Cite this record
CSID:10266332, http://www.chemspider.com/Chemical-Structure.10266332.html (accessed 04:20, May 25, 2013) Copied

ChemSpider Searches

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

ACD/LogP:	0.35	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.35	ACD/LogD (pH 7.4):	0.35
ACD/BCF (pH 5.5):	1.09	ACD/BCF (pH 7.4):	1.09
ACD/KOC (pH 5.5):	36.93	ACD/KOC (pH 7.4):	36.93
#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:	22.31 kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	3460 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) =  0.35
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  9.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -92 deg C
    BP  (exp database):  -19.1 deg C
    VP  (exp database):  3.89E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.702e+004
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+005 mg/L (20 deg C)
        Exper. Ref:  PICKRELL,JA ET AL. (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9694e+005 mg/L
    Wat Sol (Exper. database match) =  400000.00
       Exper. Ref:  PICKRELL,JA ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-005  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
   Exper Database: 3.37E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -4.861  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0179
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1551  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0011  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0342
   Biowin6 (MITI Non-Linear Model):   0.9879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9587
 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):  5.19E+005 Pa (3.89E+003 mm Hg)
  Log Koa (Koawin est  ): 5.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-012 
       Octanol/air (Koa) model:  3.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-010 
       Mackay model           :  4.63E-010 
       Octanol/air (Koa) model:  3.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1300 E-12 cm3/molecule-sec
      Half-Life =     1.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.36E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  3.37E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      952.6  hours   (39.69 days)
    Half-Life from Model Lake : 1.044E+004  hours   (434.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            27.4         1000       
   Water     44.2            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 390 hr