ChemSpider 2D Image | 3-Cyclopentene-1-carbaldehyde | C6H8O

3-Cyclopentene-1-carbaldehyde

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID4473540

More details:

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

3-Cyclopenten-1-carbaldehyd [German] [ACD/IUPAC Name]
3-Cyclopentene-1-carbaldehyde [ACD/IUPAC Name]
3-Cyclopentène-1-carbaldéhyde [French] [ACD/IUPAC Name]
3-Cyclopentene-1-carboxaldehyde [ACD/Index Name]
20145-35-1 [RN]
Cyclopent-3-ene-1-carbaldehyde
MFCD22412340

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

Density: 1.1±0.1 g/cm3
Boiling Point: 132.5±29.0 °C at 760 mmHg
Vapour Pressure: 8.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 35.6±16.8 °C
Index of Refraction: 1.575
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.77
ACD/KOC (pH 5.5): 89.93
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 89.93
Polar Surface Area: 17 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 88.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7682
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26240 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-005  atm-m3/mole
   Group Method:   1.12E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.072E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -2.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9018
   Biowin6 (MITI Non-Linear Model):   0.9476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6110
 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):  673 Pa (5.05 mm Hg)
  Log Koa (Koawin est  ): 3.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-009 
       Octanol/air (Koa) model:  1.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-007 
       Mackay model           :  3.56E-007 
       Octanol/air (Koa) model:  1.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2313 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.71
      Log Koc:  1.248 

 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 = 0.376 (BCF = 2.378)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      52.25  hours   (2.177 days)
    Half-Life from Model Lake :      652.3  hours   (27.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           0.951        1000       
   Water     40.2            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 352 hr

Click to predict properties on the Chemicalize site


Advertisement