ChemSpider 2D Image | Trimethyl[4-(2-methyl-2-propanyl)-7-oxabicyclo[4.1.0]hept-2-yl]silane | C13H26OSi

Trimethyl[4-(2-methyl-2-propanyl)-7-oxabicyclo[4.1.0]hept-2-yl]silane

  • Molecular FormulaC13H26OSi
  • Average mass226.430 Da
  • Monoisotopic mass226.175293 Da
  • ChemSpider ID2603860

More details:

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

Silane, [4-(1,1-dimethylethyl)-7-oxabicyclo[4.1.0]hept-2-yl]trimethyl- [ACD/Index Name]
Trimethyl[4-(2-methyl-2-propanyl)-7-oxabicyclo[4.1.0]hept-2-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[4-(2-methyl-2-propanyl)-7-oxabicyclo[4.1.0]hept-2-yl]silane [ACD/IUPAC Name]
Triméthyl[4-(2-méthyl-2-propanyl)-7-oxabicyclo[4.1.0]hept-2-yl]silane [French] [ACD/IUPAC Name]
(4-tert-butyl-7-oxabicyclo[4.1.0]hept-2-yl)(trimethyl)silane

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

AN-056/25013026 [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: 257.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 88.7±23.0 °C
Index of Refraction: 1.460
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1742.25
ACD/KOC (pH 5.5): 7270.83
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1742.25
ACD/KOC (pH 7.4): 7270.83
Polar Surface Area: 13 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 25.0±5.0 dyne/cm
Molar Volume: 250.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0924  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.041
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1085
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3151
 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):  11.6 Pa (0.0868 mm Hg)
  Log Koa (Koawin est  ): 6.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-007 
       Octanol/air (Koa) model:  6.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.36E-006 
       Mackay model           :  2.07E-005 
       Octanol/air (Koa) model:  5.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3315 E-12 cm3/molecule-sec
      Half-Life =     0.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.4
      Log Koc:  2.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.113E+000  L/mol-sec
  Ka Half-Life at pH 7:      72.050  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.344 (BCF = 2208)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.111  hours
    Half-Life from Model Lake :      149.2  hours   (6.217 days)

 Removal In Wastewater Treatment:
    Total removal:              86.05  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    79.77  percent
    Total to Air:                5.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.957           22.7         1000       
   Water     6.42            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  25              8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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