ChemSpider 2D Image | 2-Allyl-2-vinyl-2,3,4,5-tetrahydro-1H-2-benzosilepine | C15H20Si

2-Allyl-2-vinyl-2,3,4,5-tetrahydro-1H-2-benzosilepine

  • Molecular FormulaC15H20Si
  • Average mass228.405 Da
  • Monoisotopic mass228.133423 Da
  • ChemSpider ID9130552

More details:






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

1H-2-Benzosilepin, 2-ethenyl-2,3,4,5-tetrahydro-2-(2-propen-1-yl)- [ACD/Index Name]
2-Allyl-2-vinyl-2,3,4,5-tetrahydro-1H-2-benzosilepin [German] [ACD/IUPAC Name]
2-Allyl-2-vinyl-2,3,4,5-tetrahydro-1H-2-benzosilepine [ACD/IUPAC Name]
2-Allyl-2-vinyl-2,3,4,5-tétrahydro-1H-2-benzosilépine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 306.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 124.9±18.4 °C
Index of Refraction: 1.522
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#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: 29.6±0.5 10-24cm3
Surface Tension: 29.7±5.0 dyne/cm
Molar Volume: 244.8±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00244  (Modified Grain method)
    Subcooled liquid VP: 0.00628 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):  0.07865
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.324E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -0.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.5848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0801
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3299
 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):  0.837 Pa (0.00628 mm Hg)
  Log Koa (Koawin est  ): 6.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-006 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000129 
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3832 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.862E+004
      Log Koc:  4.768 

 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 = 4.346 (BCF = 2.217e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.6  hours
    Half-Life from Model Lake :      144.2  hours   (6.008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.28  percent
    Total to Air:                2.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0678          3.32         1000       
   Water     2.47            900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  64              8.1e+003     0          
     Persistence Time: 2.58e+003 hr




                    

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