ChemSpider 2D Image | Ethyl 2-cyclopentene-1-acetate | C9H14O2

Ethyl 2-cyclopentene-1-acetate

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID9052605

More details:

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

15848-49-4 [RN]
2247801 [Beilstein]
2-Cyclopentén-1-ylacétate d'éthyle [French] [ACD/IUPAC Name]
2-Cyclopentene-1-acetic acid, ethyl ester [ACD/Index Name]
Ethyl 2-(cyclopent-2-en-1-yl)acetate [ACD/IUPAC Name]
Ethyl 2-cyclopenten-1-ylacetate [ACD/IUPAC Name]
Ethyl 2-cyclopentene-1-acetate
Ethyl-2-cyclopenten-1-ylacetat [German] [ACD/IUPAC Name]
L5UTJ C1VO2 [WLN]
MFCD23715030

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

Density: 1.0±0.1 g/cm3
Boiling Point: 193.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 79.2±17.1 °C
Index of Refraction: 1.464
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.39
ACD/KOC (pH 5.5): 391.36
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.39
ACD/KOC (pH 7.4): 391.36
Polar Surface Area: 26 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 156.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.351  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  233.8
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  499.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -1.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8483
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7606
   Biowin6 (MITI Non-Linear Model):   0.8580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6327
 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):  42.8 Pa (0.321 mm Hg)
  Log Koa (Koawin est  ): 4.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-008 
       Octanol/air (Koa) model:  1.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-006 
       Mackay model           :  5.61E-006 
       Octanol/air (Koa) model:  1.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9358 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.072 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): 4.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.547 (BCF = 35.28)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000372 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.222  hours
    Half-Life from Model Lake :      139.3  hours   (5.803 days)

 Removal In Wastewater Treatment:
    Total removal:              18.59  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.53  percent
    Total to Air:               13.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.203           1.03         1000       
   Water     21.3            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.307           3.24e+003    0          
     Persistence Time: 362 hr

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