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ChemSpider 2D Image | 3,3,5,5-Tetramethyl-1,2-cyclopentanedione | C9H14O2

3,3,5,5-Tetramethyl-1,2-cyclopentanedione

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID124112

More details:

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

1,2-Cyclopentanedione, 3,3,5,5-tetramethyl- [ACD/Index Name]
3,3,5,5-Tetramethyl-1,2-cyclopentandion [German] [ACD/IUPAC Name]
3,3,5,5-Tetramethyl-1,2-cyclopentanedione [ACD/IUPAC Name]
3,3,5,5-Tétraméthyl-1,2-cyclopentanedione [French] [ACD/IUPAC Name]
3,3,5,5-Tetramethylcyclopentane-1,2-dione
20633-06-1 [RN]
MFCD00134193

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 69.1±4.4 °C
Index of Refraction: 1.442
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.95
ACD/KOC (pH 5.5): 180.29
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.95
ACD/KOC (pH 7.4): 180.29
Polar Surface Area: 34 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 158.5±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0528  (Modified Grain method)
    Subcooled liquid VP: 0.0817 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):  1.554e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1275.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.894E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -4.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3063
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.3070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2707
 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):  10.9 Pa (0.0817 mm Hg)
  Log Koa (Koawin est  ): 5.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-007 
       Octanol/air (Koa) model:  1.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.95E-006 
       Mackay model           :  2.2E-005 
       Octanol/air (Koa) model:  8.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2135 E-12 cm3/molecule-sec
      Half-Life =     0.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2027  hours   (84.44 days)
    Half-Life from Model Lake : 2.221E+004  hours   (925.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             22.9         1000       
   Water     49.3            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 646 hr

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