ChemSpider 2D Image | 3-(TRIMETHYLSILYL)-1H-PYRAZOLE | C6H12N2Si

3-(TRIMETHYLSILYL)-1H-PYRAZOLE

  • Molecular FormulaC6H12N2Si
  • Average mass140.258 Da
  • Monoisotopic mass140.076981 Da
  • ChemSpider ID504636

More details:

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

1H-Pyrazole, 3-(trimethylsilyl)- [ACD/Index Name]
3-(Trimethylsilyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3-(TRIMETHYLSILYL)-1H-PYRAZOLE [ACD/IUPAC Name]
3-(Triméthylsilyl)-1H-pyrazole [French] [ACD/IUPAC Name]
[18276-53-4] [RN]
18276-53-4 [RN]
1H-Pyrrole,1-(trimethylsilyl)-
24602-40-2 [RN]
3-(trimethylsilyl)pyrazole
MFCD00046074
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 223.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 88.9±19.8 °C
Index of Refraction: 1.470
Molar Refractivity: 41.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.04
ACD/KOC (pH 5.5): 1294.80
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.68
ACD/KOC (pH 7.4): 1308.38
Polar Surface Area: 29 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 28.6±5.0 dyne/cm
Molar Volume: 147.3±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0467  (Modified Grain method)
    Subcooled liquid VP: 0.0598 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):  774.3
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3125
   Biowin6 (MITI Non-Linear Model):   0.2271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4065
 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):  7.97 Pa (0.0598 mm Hg)
  Log Koa (Koawin est  ): 5.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-007 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-005 
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4488 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.39
      Log Koc:  1.841 

 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 = 1.133 (BCF = 13.58)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.53  hours   (3.147 days)
    Half-Life from Model Lake :      923.2  hours   (38.47 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.69  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.753           7.04         1000       
   Water     27.9            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.162           3.24e+003    0          
     Persistence Time: 431 hr

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