ChemSpider 2D Image | 4-(3-(3,5-bis(trimethylsilyl)phenyl)-3-oxo-1-propenyl)benzoic acid | C22H28O3Si2

4-(3-(3,5-bis(trimethylsilyl)phenyl)-3-oxo-1-propenyl)benzoic acid

  • Molecular FormulaC22H28O3Si2
  • Average mass396.627 Da
  • Monoisotopic mass396.157684 Da
  • ChemSpider ID4943673

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(3-(3,5-bis(trimethylsilyl)phenyl)-3-oxo-1-propenyl)benzoic acid
4-{(1E)-3-[3,5-Bis(trimethylsilyl)phenyl]-3-oxo-1-propen-1-yl}benzoesäure [German] [ACD/IUPAC Name]
4-{(1E)-3-[3,5-Bis(trimethylsilyl)phenyl]-3-oxo-1-propen-1-yl}benzoic acid [ACD/IUPAC Name]
4-{(1E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-en-1-yl}benzoic acid
Acide 4-{(1E)-3-[3,5-bis(triméthylsilyl)phényl]-3-oxo-1-propén-1-yl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxo-1-propen-1-yl]- [ACD/Index Name]
(E)-4-(3-(3,5-Bis(trimethylsilyl)phenyl)-3-oxo-1-propenyl)benzoic acid
125973-58-2 [RN]
4-(3-(3,5-BIS(TRIMETHYLSILYL)PHENYL)-3-OXO-1-ALLYL)BENZOIC ACID
4-[3-(2,5-Bis-trimethylsilanyl-phenyl)-3-oxo-propenyl]-benzoic acid(Ch55S)
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.8±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.50
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 17894.20
ACD/KOC (pH 5.5): 15339.09
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 553.31
ACD/KOC (pH 7.4): 474.30
Polar Surface Area: 54 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 367.6±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.17E-008 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):  0.0003303
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -8.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7424
   Biowin2 (Non-Linear Model)     :   0.3421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0992
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5827
 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):  1.22E-005 Pa (9.17E-008 mm Hg)
  Log Koa (Koawin est  ): 17.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  3.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6582 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.3182 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.601E+004
      Log Koc:  4.205 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.913E+007  hours   (1.63E+006 days)
    Half-Life from Model Lake : 4.269E+008  hours   (1.779E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00136         7.91         1000       
   Water     1.6             900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 4.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement