ChemSpider 2D Image | 2-Cyclopropen-1-ylideneacetaldehyde | C5H4O

2-Cyclopropen-1-ylideneacetaldehyde

  • Molecular FormulaC5H4O
  • Average mass80.085 Da
  • Monoisotopic mass80.026215 Da
  • ChemSpider ID9963801

More details:

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

2-Cyclopropen-1-ylidenacetaldehyd [German] [ACD/IUPAC Name]
2-Cyclopropen-1-ylideneacetaldehyde [ACD/IUPAC Name]
2-Cyclopropén-1-ylidèneacétaldéhyde [French] [ACD/IUPAC Name]
Acetaldehyde, 2-(2-cyclopropen-1-ylidene)- [ACD/Index Name]
21973-78-4 [RN]
MFCD24677608

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 177.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 117.3±11.0 °C
Index of Refraction: 1.735
Molar Refractivity: 24.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 35.95
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 35.95
Polar Surface Area: 17 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 61.1±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.602e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.860E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -3.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9288  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9038
   Biowin6 (MITI Non-Linear Model):   0.9545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7381
 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):  1.49E+003 Pa (11.2 mm Hg)
  Log Koa (Koawin est  ): 3.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-009 
       Octanol/air (Koa) model:  1.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-008 
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  1.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5505 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.129600 E-17 cm3/molecule-sec
      Half-Life =     8.843 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.604
      Log Koc:  0.982 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       24.1  hours   (1.004 days)
    Half-Life from Model Lake :      337.9  hours   (14.08 days)

 Removal In Wastewater Treatment:
    Total removal:               3.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.829           4.44         1000       
   Water     46.1            360          1000       
   Soil      53              720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 309 hr

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