ChemSpider 2D Image | 2-[(2E)-2-Hexen-1-yl]cyclopentanone | C11H18O

2-[(2E)-2-Hexen-1-yl]cyclopentanone

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID4519313
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-Hexen-1-yl]cyclopentanon [German] [ACD/IUPAC Name]
2-[(2E)-2-Hexen-1-yl]cyclopentanone [ACD/IUPAC Name]
2-[(2E)-2-Hexén-1-yl]cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 2-[(2E)-2-hexen-1-yl]- [ACD/Index Name]
2-(2-Hexenyl cyclopentanone)
2-[(2E)-2-Hexenyl]cyclopentanone
2-[(2E)-HEX-2-EN-1-YL]CYCLOPENTAN-1-ONE
2-[(2e)-hex-2-en-1-yl]cyclopentanone
34687-46-2 [RN]
Cyclopentanone, 2-(2-hexenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-36077 [DBID]
BRN 2356700 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 238.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 91.4±13.7 °C
Index of Refraction: 1.472
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.89
ACD/KOC (pH 5.5): 778.94
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.89
ACD/KOC (pH 7.4): 778.94
Polar Surface Area: 17 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 182.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0405  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  98.69
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-004  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.978E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -2.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.8848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5679
   Biowin6 (MITI Non-Linear Model):   0.6235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3428
 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):  5.29 Pa (0.0397 mm Hg)
  Log Koa (Koawin est  ): 5.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-007 
       Octanol/air (Koa) model:  6.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-005 
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  5.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2027 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.8027 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.650 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): 3.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 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 = 1.836 (BCF = 68.48)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.99  hours   (1.125 days)
    Half-Life from Model Lake :      402.6  hours   (16.78 days)

 Removal In Wastewater Treatment:
    Total removal:              10.45  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.84  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           1.34         1000       
   Water     23.6            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.687           3.24e+003    0          
     Persistence Time: 448 hr




                    

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