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ChemSpider 2D Image | phenylsilicon | C6H5Si

phenylsilicon

  • Molecular FormulaC6H5Si
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID4886091

More details:

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

1-Methyl-1H-pyrazolo[3,4-b]pyridin-5-amine [ACD/IUPAC Name]
211-772-5 [EINECS]
694-53-1 [RN]
Fenylsilan [Czech]
Phenylsilane [ACD/IUPAC Name] [Wiki]
Phenylsilane, silyl-
phenylsilicon
PI-45035

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

335150_ALDRICH [DBID]
79174_FLUKA [DBID]
NSC 179699 [DBID]
NSC179699 [DBID]

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

Density:
Boiling Point: 119.3±9.0 °C at 760 mmHg
Vapour Pressure: 19.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 25.9±18.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  119 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  575.1
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1159.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.061E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -0.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8241
   Biowin2 (Non-Linear Model)     :   0.9634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4313
   Biowin6 (MITI Non-Linear Model):   0.5006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  2.04E+003 Pa (15.3 mm Hg)
  Log Koa (Koawin est  ): 3.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-009 
       Octanol/air (Koa) model:  5.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-008 
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  4.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9498 E-12 cm3/molecule-sec
      Half-Life =     5.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.358 (BCF = 22.81)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00521 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.178  hours
    Half-Life from Model Lake :      100.1  hours   (4.17 days)

 Removal In Wastewater Treatment:
    Total removal:              67.85  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:               65.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28              132          1000       
   Water     36              360          1000       
   Soil      35.6            720          1000       
   Sediment  0.333           3.24e+003    0          
     Persistence Time: 176 hr

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