ChemSpider 2D Image | 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE | C9H14O

2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID37504

More details:

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

2,3,4,5-Tetramethyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2,3,4,5-Tetramethyl-2-cyclopenten-1-one [ACD/IUPAC Name]
2,3,4,5-Tétraméthyl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE
2,3,4,5-Tetramethylcyclopent-2-en-1-one
2-Cyclopenten-1-one, 2,3,4,5-tetramethyl- [ACD/Index Name]
54458-61-6 [RN]
MFCD00010248 [MDL number]
(4R,5S)-2,3,4,5-tetramethyl-1-cyclopent-2-enone
[54458-61-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

274658_ALDRICH [DBID]
87795_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 196.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 73.3±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.51
ACD/KOC (pH 5.5): 343.69
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.51
ACD/KOC (pH 7.4): 343.69
Polar Surface Area: 17 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 154.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.457  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  475.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.747E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -2.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4452
   Biowin6 (MITI Non-Linear Model):   0.3074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2048
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  56 Pa (0.42 mm Hg)
  Log Koa (Koawin est  ): 5.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-008 
       Octanol/air (Koa) model:  3.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.29E-006 
       Octanol/air (Koa) model:  2.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9573 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 3.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.65
      Log Koc:  1.797 

 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 = 1.331 (BCF = 21.45)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.01  hours
    Half-Life from Model Lake :      207.8  hours   (8.659 days)

 Removal In Wastewater Treatment:
    Total removal:               7.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:                3.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0686          0.463        1000       
   Water     24.5            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.215           3.24e+003    0          
     Persistence Time: 404 hr

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