ChemSpider 2D Image | Cyclopropene-carboxaldehyde | C4H4O

Cyclopropene-carboxaldehyde

  • Molecular FormulaC4H4O
  • Average mass68.074 Da
  • Monoisotopic mass68.026215 Da
  • ChemSpider ID19984920

More details:

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

1-Cyclopropen-1-carbaldehyd [German] [ACD/IUPAC Name]
1-Cyclopropene-1-carbaldehyde [ACD/IUPAC Name]
1-Cyclopropène-1-carbaldéhyde [French] [ACD/IUPAC Name]
1-Cyclopropene-1-carboxaldehyde [ACD/Index Name]
Cyclopropene-carboxaldehyde
3-cyclopropenecarboxaldehyde

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

Density: 1.3±0.1 g/cm3
Boiling Point: 107.0±19.0 °C at 760 mmHg
Vapour Pressure: 27.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 17.4±16.5 °C
Index of Refraction: 1.714
Molar Refractivity: 20.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.98
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 34.98
Polar Surface Area: 17 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 81.0±3.0 dyne/cm
Molar Volume: 51.1±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.655e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3442e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.159E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -2.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0711  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9469
   Biowin6 (MITI Non-Linear Model):   0.9726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7651
 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):  5.37E+003 Pa (40.3 mm Hg)
  Log Koa (Koawin est  ): 3.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-010 
       Octanol/air (Koa) model:  7.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-008 
       Mackay model           :  4.47E-008 
       Octanol/air (Koa) model:  5.84E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4427 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 3.24E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.207
      Log Koc:  0.717 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       35.1  hours   (1.463 days)
    Half-Life from Model Lake :      452.1  hours   (18.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.773           4.47         1000       
   Water     47.2            360          1000       
   Soil      52              720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 317 hr

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