ChemSpider 2D Image | Carbon suboxide | C3O2

Carbon suboxide

  • Molecular FormulaC3O2
  • Average mass68.031 Da
  • Monoisotopic mass67.989830 Da
  • ChemSpider ID120106

More details:






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

1,2-Propadiene-1,3-dione [ACD/Index Name]
1,3-Allendion [German] [ACD/IUPAC Name]
1,3-Allenedione [ACD/IUPAC Name]
1,3-Allènedione [French] [ACD/IUPAC Name]
504-64-3 [RN]
9M2M4H5WEJ
Allene-1,3-dione
Carbon suboxide [Wiki]
propadiene-1,3-dione
Tricarbon Dioxide
More...

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

CHEBI:30086 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 6.8±0.0 °C at 760 mmHg
Vapour Pressure: 1483.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.5±3.0 kJ/mol
Flash Point: -5.9±14.0 °C
Index of Refraction: 1.352
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.03
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.03
Polar Surface Area: 34 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 0.3±3.0 dyne/cm
Molar Volume: 75.0±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) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -20.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -109.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -107 deg C
    BP  (exp database):  6.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86700 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]:  6.803E-005 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)         :   0.7152
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0488  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5097
   Biowin6 (MITI Non-Linear Model):   0.6368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  1.95E+005 Pa (1.46E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-010 
       Mackay model           :  1.23E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.0000 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.003 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002025 E-17 cm3/molecule-sec
      Half-Life =   565.925 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.95E-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: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       7.94  hours
    Half-Life from Model Lake :      155.8  hours   (6.491 days)

 Removal In Wastewater Treatment:
    Total removal:               7.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           0.733        1000       
   Water     54.4            360          1000       
   Soil      45.2            720          1000       
   Sediment  0.0994          3.24e+003    0          
     Persistence Time: 197 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form