Found 37 results

Search term: MF = 'C_{19}H_{27}NO_{4}Si'
ChemSpider 2D Image | 2-[(2S,3E)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-hydroxy-3-penten-2-yl]-1H-isoindole-1,3(2H)-dione | C19H27NO4Si

2-[(2S,3E)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-hydroxy-3-penten-2-yl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC19H27NO4Si
  • Average mass361.508 Da
  • Monoisotopic mass361.170929 Da
  • ChemSpider ID9167259

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[(1S,2E)-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-(hydroxymethyl)-2-buten-1-yl]- [ACD/Index Name]
2-[(2S,3E)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-hydroxy-3-penten-2-yl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(2S,3E)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-hydroxy-3-penten-2-yl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(2S,3E)-5-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-1-hydroxy-3-pentén-2-yl]-1H-isoindole-1,3(2H)-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: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.6±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.36
ACD/KOC (pH 5.5): 2587.39
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 411.36
ACD/KOC (pH 7.4): 2587.39
Polar Surface Area: 67 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 320.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-013  (Modified Grain method)
    Subcooled liquid VP: 2.56E-011 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):  1.691
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.063E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.0612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4059
 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):  3.41E-009 Pa (2.56E-011 mm Hg)
  Log Koa (Koawin est  ): 14.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  879 
       Octanol/air (Koa) model:  64.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5919 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.1919 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.386 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.281 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  558.4
      Log Koc:  2.747 

 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 = 1.800 (BCF = 63.15)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.68E+008  hours   (4.033E+007 days)
    Half-Life from Model Lake : 1.056E+010  hours   (4.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0426          1.2          1000       
   Water     15.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  4.61            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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