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Search term: MF = 'C_{15}H_{27}NO_{3}Si'
ChemSpider 2D Image | Methyl {3-isobutyl-2-oxo-4-[(trimethylsilyl)methyl]-2,5-dihydro-1H-pyrrol-1-yl}acetate | C15H27NO3Si

Methyl {3-isobutyl-2-oxo-4-[(trimethylsilyl)methyl]-2,5-dihydro-1H-pyrrol-1-yl}acetate

  • Molecular FormulaC15H27NO3Si
  • Average mass297.465 Da
  • Monoisotopic mass297.176025 Da
  • ChemSpider ID9187129

More details:

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

{3-Isobutyl-2-oxo-4-[(triméthylsilyl)méthyl]-2,5-dihydro-1H-pyrrol-1-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-1-acetic acid, 2,5-dihydro-3-(2-methylpropyl)-2-oxo-4-[(trimethylsilyl)methyl]-, methyl ester [ACD/Index Name]
Methyl {3-isobutyl-2-oxo-4-[(trimethylsilyl)methyl]-2,5-dihydro-1H-pyrrol-1-yl}acetate [ACD/IUPAC Name]
Methyl-{3-isobutyl-2-oxo-4-[(trimethylsilyl)methyl]-2,5-dihydro-1H-pyrrol-1-yl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 400.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.1±28.7 °C
Index of Refraction: 1.467
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 521.10
ACD/KOC (pH 5.5): 3064.59
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 521.10
ACD/KOC (pH 7.4): 3064.59
Polar Surface Area: 47 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 300.4±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  4.005
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.815E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9903
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.2336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2453
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  0.00625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7013 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.047 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1296
      Log Koc:  3.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.457 (BCF = 286.3)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.346E+004  hours   (3477 days)
    Half-Life from Model Lake : 9.106E+005  hours   (3.794E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0174          0.502        1000       
   Water     15.7            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  4.67            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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