ChemSpider 2D Image | (2S,3R,4E)-2-(2-Methyl-2-propanyl)-4-[(trimethylsilyl)methylene]-3-vinyl-3,4-dihydro-2H-pyrrole | C14H25NSi

(2S,3R,4E)-2-(2-Methyl-2-propanyl)-4-[(trimethylsilyl)methylene]-3-vinyl-3,4-dihydro-2H-pyrrole

  • Molecular FormulaC14H25NSi
  • Average mass235.441 Da
  • Monoisotopic mass235.175629 Da
  • ChemSpider ID8975074

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R,4E)-2-(2-Methyl-2-propanyl)-4-[(trimethylsilyl)methylen]-3-vinyl-3,4-dihydro-2H-pyrrol [German] [ACD/IUPAC Name]
(2S,3R,4E)-2-(2-Methyl-2-propanyl)-4-[(trimethylsilyl)methylene]-3-vinyl-3,4-dihydro-2H-pyrrole [ACD/IUPAC Name]
(2S,3R,4E)-2-(2-Méthyl-2-propanyl)-4-[(triméthylsilyl)méthylène]-3-vinyl-3,4-dihydro-2H-pyrrole [French] [ACD/IUPAC Name]
2H-Pyrrole, 2-(1,1-dimethylethyl)-3-ethenyl-3,4-dihydro-4-[(trimethylsilyl)methylene]-, (2S,3R,4E)- [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: 269.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 116.6±27.3 °C
Index of Refraction: 1.469
Molar Refractivity: 75.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 56.91
ACD/KOC (pH 5.5): 230.99
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1191.28
ACD/KOC (pH 7.4): 4835.51
Polar Surface Area: 12 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 22.8±7.0 dyne/cm
Molar Volume: 272.6±7.0 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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00916  (Modified Grain method)
    Subcooled liquid VP: 0.0172 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):  0.04152
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037401 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.835E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4515
   Biowin2 (Non-Linear Model)     :   0.1133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1513
 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):  2.29 Pa (0.0172 mm Hg)
  Log Koa (Koawin est  ): 6.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  6.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  5.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7978 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 7.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.659E+004
      Log Koc:  4.425 

 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 = 4.562 (BCF = 3.644e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0647 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.58  hours
    Half-Life from Model Lake :      145.9  hours   (6.079 days)

 Removal In Wastewater Treatment:
    Total removal:              94.69  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    87.97  percent
    Total to Air:                6.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.024           1.29         1000       
   Water     2.22            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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