ChemSpider 2D Image | N-triisopropylsilylpyrrole | C13H25NSi

N-triisopropylsilylpyrrole

  • Molecular FormulaC13H25NSi
  • Average mass223.430 Da
  • Monoisotopic mass223.175629 Da
  • ChemSpider ID128045

More details:

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

1-(Triisopropylsilyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(Triisopropylsilyl)-1H-pyrrole [ACD/IUPAC Name]
1-(Triisopropylsilyl)-1H-pyrrole [French] [ACD/IUPAC Name]
1-(Triisopropylsilyl)pyrrole
1H-Pyrrole, 1-[tris(1-methylethyl)silyl]- [ACD/Index Name]
87630-35-1 [RN]
N-triisopropylsilylpyrrole
tri(propan-2-yl)-pyrrol-1-ylsilane
(3-Borono-1H-pyrol-1-yl)tris(isopropyl)silane
[87630-35-1] [RN]
More...

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

MFCD00054932 [DBID]
377945_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 271.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 106.7±0.0 °C
Index of Refraction: 1.469
Molar Refractivity: 71.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3829.07
ACD/KOC (pH 5.5): 12775.32
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3829.07
ACD/KOC (pH 7.4): 12775.32
Polar Surface Area: 5 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 22.9±7.0 dyne/cm
Molar Volume: 258.1±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0561  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2865
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.545 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.757E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6412
   Biowin2 (Non-Linear Model)     :   0.4591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0693
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5206
 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):  7.12 Pa (0.0534 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4057 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.047E+004
      Log Koc:  4.311 

 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 = 3.864 (BCF = 7305)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.0576 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.541  hours
    Half-Life from Model Lake :      142.1  hours   (5.923 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    73.19  percent
    Total to Air:               22.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.079           2.19         1000       
   Water     3.87            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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