ChemSpider 2D Image | 4-Phenyl-5-(trimethylsilyl)-4-cyclopentene-1,3-dione | C14H16O2Si

4-Phenyl-5-(trimethylsilyl)-4-cyclopentene-1,3-dione

  • Molecular FormulaC14H16O2Si
  • Average mass244.361 Da
  • Monoisotopic mass244.091949 Da
  • ChemSpider ID8904339

More details:

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

4-Cyclopentene-1,3-dione, 4-phenyl-5-(trimethylsilyl)- [ACD/Index Name]
4-Phenyl-5-(trimethylsilyl)-4-cyclopenten-1,3-dion [German] [ACD/IUPAC Name]
4-Phenyl-5-(trimethylsilyl)-4-cyclopentene-1,3-dione [ACD/IUPAC Name]
4-Phényl-5-(triméthylsilyl)-4-cyclopentène-1,3-dione [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 300.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.6±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.10
ACD/KOC (pH 5.5): 1720.47
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 165.72
ACD/KOC (pH 7.4): 1223.16
Polar Surface Area: 34 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 225.4±5.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  1.282
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16976 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 :   5.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -7.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.6063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2827
   Biowin6 (MITI Non-Linear Model):   0.1228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5654
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 12.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7182 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.7
      Log Koc:  2.334 

 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 = 3.175 (BCF = 1495)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+006  hours   (6.431E+004 days)
    Half-Life from Model Lake : 1.684E+007  hours   (7.016E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00343         2.31         1000       
   Water     8.15            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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