ChemSpider 2D Image | cyclopropenone | C3H2O

cyclopropenone

  • Molecular FormulaC3H2O
  • Average mass54.047 Da
  • Monoisotopic mass54.010567 Da
  • ChemSpider ID121433

More details:






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

2961-80-0 [RN]
2-Cyclopropen-1-on [German] [ACD/IUPAC Name]
2-Cyclopropen-1-one [ACD/Index Name] [ACD/IUPAC Name]
2-Cyclopropén-1-one [French] [ACD/IUPAC Name]
Cycloprop-2-en-1-one
cyclopropenone [Wiki]
1-cycloprop-2-enone
Cyclopropene-3-one
MFCD13180495

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

Density: 1.3±0.1 g/cm3
Boiling Point: 106.2±7.0 °C at 760 mmHg
Vapour Pressure: 28.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 18.2±13.1 °C
Index of Refraction: 1.543
Molar Refractivity: 13.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.83
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.83
Polar Surface Area: 17 Å2
Polarizability: 5.4±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 43.0±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  89.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.34e+005
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23075 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -3.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7286
   Biowin2 (Non-Linear Model)     :   0.8567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6815
   Biowin6 (MITI Non-Linear Model):   0.8648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2971
 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):  1.16E+004 Pa (87.1 mm Hg)
  Log Koa (Koawin est  ): 3.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-010 
       Octanol/air (Koa) model:  5.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.33E-009 
       Mackay model           :  2.07E-008 
       Octanol/air (Koa) model:  4.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2560 E-12 cm3/molecule-sec
      Half-Life =     4.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.5E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.415
      Log Koc:  0.383 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.59  hours   (3.316 days)
    Half-Life from Model Lake :      929.8  hours   (38.74 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.09            66           1000       
   Water     46.3            360          1000       
   Soil      48.5            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 349 hr




                    

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