ChemSpider 2D Image | Cyclopropanecarbaldehyde | C4H6O

Cyclopropanecarbaldehyde

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID109730

More details:

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

1489-69-6 [RN]
Cyclopropancarbaldehyd [German] [ACD/IUPAC Name]
Cyclopropanecarbaldehyde [ACD/IUPAC Name]
Cyclopropanecarbaldéhyde [French] [ACD/IUPAC Name]
Cyclopropanecarboxaldehyde [ACD/Index Name]
cyclopropanal
cyclopropane aldehyde
Cyclopropane carboxaldehyde
cyclopropanealdehyde
cyclopropanecarboxaldehyde(rs20007528)
More...

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

GZ1005000 [DBID]
MFCD00012261 [DBID] [MDL number]
272213_ALDRICH [DBID]
C1707 TCI chemicals [DBID]
CCRIS 4693 [DBID]
OS-7938 [DBID]
ZINC02539463 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 99.5±0.0 °C at 760 mmHg
Vapour Pressure: 38.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.599
Molar Refractivity: 20.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.70
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.70
Polar Surface Area: 17 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 59.8±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.918e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0256e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-005  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -2.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9669
   Biowin6 (MITI Non-Linear Model):   0.9731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7581
 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):  7.67E+003 Pa (57.5 mm Hg)
  Log Koa (Koawin est  ): 3.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-010 
       Octanol/air (Koa) model:  4.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-008 
       Mackay model           :  3.13E-008 
       Octanol/air (Koa) model:  3.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9832 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.87  hours
    Half-Life from Model Lake :      330.6  hours   (13.77 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.03            12.2         1000       
   Water     46.6            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 311 hr

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