ChemSpider 2D Image | Diallyl(methyl)phenylsilane | C13H18Si

Diallyl(methyl)phenylsilane

  • Molecular FormulaC13H18Si
  • Average mass202.367 Da
  • Monoisotopic mass202.117783 Da
  • ChemSpider ID517382

More details:

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

(Methyldi-2-propen-1-ylsilyl)benzene
2633-60-5 [RN]
Benzene, (methyldi-2-propen-1-ylsilyl)- [ACD/Index Name]
BENZENE,(METHYLDI-2-PROPEN-1-YLSILYL)-
Diallyl(methyl)phenylsilan [German] [ACD/IUPAC Name]
Diallyl(methyl)phenylsilane [ACD/IUPAC Name]
Diallyl(méthyl)phénylsilane [French] [ACD/IUPAC Name]
(Ph)(Me)Si(CH2CHCH2)2
Diallyl(methyl)(phenyl)silane
DIALLYL-METHYL-PHENYL-SILANE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 258.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 96.0±17.8 °C
Index of Refraction: 1.495
Molar Refractivity: 67.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5013.14
ACD/KOC (pH 5.5): 15492.85
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5013.14
ACD/KOC (pH 7.4): 15492.85
Polar Surface Area: 0 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 26.0±5.0 dyne/cm
Molar Volume: 231.3±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0363  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3157
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.062E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -0.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.8737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2875
   Biowin6 (MITI Non-Linear Model):   0.1589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1084
 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):  4.67 Pa (0.035 mm Hg)
  Log Koa (Koawin est  ): 6.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  2.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-005 
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  2.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7542 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 3.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.585E+004
      Log Koc:  4.200 

 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 = 3.925 (BCF = 8414)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.0235 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.487  hours
    Half-Life from Model Lake :      135.5  hours   (5.646 days)

 Removal In Wastewater Treatment:
    Total removal:              94.46  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    81.85  percent
    Total to Air:               12.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.233           3.24         1000       
   Water     6.8             360          1000       
   Soil      42.8            720          1000       
   Sediment  50.2            3.24e+003    0          
     Persistence Time: 801 hr

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