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Search term: MF = 'C_{15}H_{20}O_{3}Si'
ChemSpider 2D Image | 5-[(2,2-Dimethyl-2,3,6,7-tetrahydro-1,2-oxasilepin-6-yl)methyl]-1,3-benzodioxole | C15H20O3Si

5-[(2,2-Dimethyl-2,3,6,7-tetrahydro-1,2-oxasilepin-6-yl)methyl]-1,3-benzodioxole

  • Molecular FormulaC15H20O3Si
  • Average mass276.403 Da
  • Monoisotopic mass276.118164 Da
  • ChemSpider ID9498328

More details:

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

1,3-Benzodioxole, 5-[(2,2-dimethyl-1-oxa-2-silacyclohept-4-en-6-yl)methyl]- [ACD/Index Name]
5-[(2,2-Dimethyl-2,3,6,7-tetrahydro-1,2-oxasilepin-6-yl)methyl]-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-[(2,2-Dimethyl-2,3,6,7-tetrahydro-1,2-oxasilepin-6-yl)methyl]-1,3-benzodioxole [ACD/IUPAC Name]
5-[(2,2-Diméthyl-2,3,6,7-tétrahydro-1,2-oxasilépin-6-yl)méthyl]-1,3-benzodioxole [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 128.7±25.2 °C
Index of Refraction: 1.545
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#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: 28 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 247.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  9.743
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1417.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -1.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0788
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0456
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4998
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 5.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 348.0105 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.129 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    29.639999 E-17 cm3/molecule-sec
      Half-Life =     0.039 Days (at 7E11 mol/cm3)
      Half-Life =     55.676 Min
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.3
      Log Koc:  2.729 

 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 = 2.218 (BCF = 165.3)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.019  hours
    Half-Life from Model Lake :      194.2  hours   (8.09 days)

 Removal In Wastewater Treatment:
    Total removal:              29.91  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                9.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0312          0.411        1000       
   Water     11.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 937 hr

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