Found 26 results

Search term: MF = 'C_{24}H_{48}O_{4}Si_{2}'
ChemSpider 2D Image | (2R)-4-Penten-2-yl (2S,3S)-2,3-bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-heptenoate | C24H48O4Si2

(2R)-4-Penten-2-yl (2S,3S)-2,3-bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-heptenoate

  • Molecular FormulaC24H48O4Si2
  • Average mass456.806 Da
  • Monoisotopic mass456.309113 Da
  • ChemSpider ID9223924

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-4-Penten-2-yl (2S,3S)-2,3-bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-heptenoate [ACD/IUPAC Name]
(2R)-4-Penten-2-yl-(2S,3S)-2,3-bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-heptenoat [German] [ACD/IUPAC Name]
(2S,3S)-2,3-Bis{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-6-hepténoate de (2R)-4-pentén-2-yle [French] [ACD/IUPAC Name]
6-Heptenoic acid, 2,3-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (1R)-1-methyl-3-buten-1-yl ester, (2S,3S)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 438.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 181.7±24.3 °C
Index of Refraction: 1.449
Molar Refractivity: 135.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.77
ACD/LogD (pH 5.5): 8.04
ACD/BCF (pH 5.5): 754261.56
ACD/KOC (pH 5.5): 560660.13
ACD/LogD (pH 7.4): 8.04
ACD/BCF (pH 7.4): 754261.56
ACD/KOC (pH 7.4): 560660.13
Polar Surface Area: 45 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 503.8±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) =  9.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 2.44E-005 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):  2.558e-005
       log Kow used: 9.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28949 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.838E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.04  (KowWin est)
  Log Kaw used:  -1.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3364
   Biowin2 (Non-Linear Model)     :   0.0549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9056  (months      )
   Biowin4 (Primary Survey Model) :   3.1107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1300
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3965
 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):  0.00325 Pa (2.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.00282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0322 
       Mackay model           :  0.0687 
       Octanol/air (Koa) model:  0.184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3139 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.725E+006
      Log Koc:  6.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.153E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.580  days   
  Kb Half-Life at pH 7:       1.905  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.012 (BCF = 102.8)
       log Kow used: 9.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00233 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.718  hours
    Half-Life from Model Lake :      208.9  hours   (8.703 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0238          2.41         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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