ChemSpider 2D Image | 2-Hydroxy-4,4-dimethyl-3-nonylcyclopent-2-enone | C16H28O2

2-Hydroxy-4,4-dimethyl-3-nonylcyclopent-2-enone

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID9840732

More details:






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

2-Cyclopenten-1-one, 2-hydroxy-4,4-dimethyl-3-nonyl- [ACD/Index Name]
2-Hydroxy-4,4-dimethyl-3-nonyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2-Hydroxy-4,4-dimethyl-3-nonyl-2-cyclopenten-1-one [ACD/IUPAC Name]
2-Hydroxy-4,4-diméthyl-3-nonyl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-Hydroxy-4,4-dimethyl-3-nonylcyclopent-2-enone
871482-79-0 [RN]
2-CYCLOPENTEN-1-ONE,2-HYDROXY-4,4-DIMETHYL-3-NONYL-
2-HYDROXY-4,4-DIMETHYL-3-NONYLCYCLOPENT-2-EN-1-ONE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 369.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.3±6.0 kJ/mol
Flash Point: 157.8±20.5 °C
Index of Refraction: 1.486
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5383.02
ACD/KOC (pH 5.5): 16301.87
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5304.18
ACD/KOC (pH 7.4): 16063.09
Polar Surface Area: 37 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 263.0±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-006 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):  0.1451
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037098 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 :   5.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -1.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.5523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7240
   Biowin6 (MITI Non-Linear Model):   0.7697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2258
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 7.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.000992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9692 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 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): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234
      Log Koc:  2.369 

 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 = 2.488 (BCF = 307.4)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000595 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.184  hours
    Half-Life from Model Lake :        168  hours   (6.998 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.40  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           2.11         1000       
   Water     6.47            360          1000       
   Soil      40.3            720          1000       
   Sediment  53.1            3.24e+003    0          
     Persistence Time: 889 hr




                    

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