ChemSpider 2D Image | 2-Hexenyl cyclopentanylacetate | C13H22O2

2-Hexenyl cyclopentanylacetate

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID4897172
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexen-1-yl cyclopentylacetate [ACD/IUPAC Name]
(2E)-2-Hexen-1-yl-cyclopentylacetat [German] [ACD/IUPAC Name]
2-Hexenyl cyclopentanylacetate
Cyclopentaneacetic acid, (2E)-2-hexen-1-yl ester [ACD/Index Name]
Cyclopentylacétate de (2E)-2-hexén-1-yle [French] [ACD/IUPAC Name]
(2E)-HEX-2-EN-1-YL 2-CYCLOPENTYLACETATE
149982-46-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 284.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 103.4±17.1 °C
Index of Refraction: 1.470
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1146.50
ACD/KOC (pH 5.5): 5388.90
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1146.50
ACD/KOC (pH 7.4): 5388.90
Polar Surface Area: 26 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 222.4±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00641  (Modified Grain method)
    Subcooled liquid VP: 0.00701 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.615
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-003  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.783E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -1.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1729  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7320
   Biowin6 (MITI Non-Linear Model):   0.8192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1269
 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):  0.935 Pa (0.00701 mm Hg)
  Log Koa (Koawin est  ): 6.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  3.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  3.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6433 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.2433 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.926 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.261E-002  L/mol-sec
  Kb Half-Life at pH 8:     152.469  days   
  Kb Half-Life at pH 7:       4.174  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.060 (BCF = 1148)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.368  hours
    Half-Life from Model Lake :      169.3  hours   (7.052 days)

 Removal In Wastewater Treatment:
    Total removal:              74.87  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    71.41  percent
    Total to Air:                2.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           1.37         1000       
   Water     15.4            360          1000       
   Soil      70.8            720          1000       
   Sediment  13.6            3.24e+003    0          
     Persistence Time: 488 hr




                    

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