ChemSpider 2D Image | 3-Hydroxy-5-pentyl-2-cyclohexen-1-one | C11H18O2

3-Hydroxy-5-pentyl-2-cyclohexen-1-one

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID19331191

More details:






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

2-Cyclohexen-1-one, 3-hydroxy-5-pentyl- [ACD/Index Name]
3-Hydroxy-5-pentyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-pentyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Hydroxy-5-pentyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
[58016-29-8]
3-Hydroxy-5-n-pentyl-2-cyclohexen-1-on
3-HYDROXY-5-PENTYLCYCLOHEX-2-EN-1-ONE
3-Hydroxy-5-pentylcyclohex-2-enone
58016-29-8 [RN]
http://en.atomaxchem.com/58016-29-8.html
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 288.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 121.4±19.9 °C
Index of Refraction: 1.497
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 33.27
ACD/KOC (pH 5.5): 332.27
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.29
Polar Surface Area: 37 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 178.3±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 4.14E-005 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):  267.6
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.042 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -5.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.9493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2322  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9611  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7049
   Biowin6 (MITI Non-Linear Model):   0.7705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0095
 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):  0.00552 Pa (4.14E-005 mm Hg)
  Log Koa (Koawin est  ): 8.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000543 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  0.00833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3623 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.57
      Log Koc:  1.164 

 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 = 1.376 (BCF = 23.76)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.754E+004  hours   (1148 days)
    Half-Life from Model Lake : 3.006E+005  hours   (1.252E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           2.38         1000       
   Water     23.6            360          1000       
   Soil      76              720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 520 hr




                    

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