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ChemSpider 2D Image | Tricarbon | C3

Tricarbon

  • Molecular FormulaC3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID4937270

More details:





Date of deprecation: 23:25, Dec 12, 2013
Reason for deprecation: Deprecate record: bad valence - obvious name-to-structure error

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Carbon trimer
Tricarbon [Wiki]

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

Density:
Boiling Point: -31.0±0.0 °C at 760 mmHg
Vapour Pressure: 5023.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.4±0.0 kJ/mol
Flash Point: -84.8±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.45
ACD/KOC (pH 5.5): 146.49
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.45
ACD/KOC (pH 7.4): 146.49
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -29.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -147.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1113
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2602.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-002  atm-m3/mole
   Group Method:   4.15E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7285
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6301
   Biowin6 (MITI Non-Linear Model):   0.8235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4499
     BioHC Half-Life (days)     :   2.8179

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.37E+005 Pa (4.03E+003 mm Hg)
  Log Koa (Koawin est  ): 1.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-012 
       Octanol/air (Koa) model:  5.86E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-010 
       Mackay model           :  4.47E-010 
       Octanol/air (Koa) model:  4.69E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0400 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 3.24E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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 = 0.674 (BCF = 4.719)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.6468  hours   (38.81 min)
    Half-Life from Model Lake :      60.13  hours   (2.506 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.38  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.40  percent
    Total to Air:               98.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.8            12.6         1000       
   Water     81.8            360          1000       
   Soil      1.12            720          1000       
   Sediment  0.234           3.24e+003    0          
     Persistence Time: 75.1 hr




                    

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