ChemSpider 2D Image | 1,1-dimethyl-2,5-dihydrosilole | C6H12Si

1,1-dimethyl-2,5-dihydrosilole

  • Molecular FormulaC6H12Si
  • Average mass112.245 Da
  • Monoisotopic mass112.070824 Da
  • ChemSpider ID123485

More details:

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

1,1-Dimethyl-2,5-dihydro-1H-silol [German] [ACD/IUPAC Name]
1,1-Dimethyl-2,5-dihydro-1H-silole [ACD/IUPAC Name]
1,1-Diméthyl-2,5-dihydro-1H-silole [French] [ACD/IUPAC Name]
1,1-dimethyl-2,5-dihydrosilole
16054-12-9 [RN]
Silacyclopent-3-ene, 1,1-dimethyl- [ACD/Index Name]
1,1-Dimethyl-1-silacyclo-3-pentene
1,1-dimethyl-1-silacyclopent-3-ene
1,1-Dimethylsilacyclopent-3-ene
18187-50-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 103.5±9.0 °C at 760 mmHg
Vapour Pressure: 37.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 1.2±12.3 °C
Index of Refraction: 1.442
Molar Refractivity: 36.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.05
ACD/KOC (pH 5.5): 1165.76
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.05
ACD/KOC (pH 7.4): 1165.76
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 19.2±5.0 dyne/cm
Molar Volume: 137.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  114  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  140.6
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  0.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.4636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2899
 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):  1.48E+004 Pa (111 mm Hg)
  Log Koa (Koawin est  ): 2.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-010 
       Octanol/air (Koa) model:  9.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-009 
       Mackay model           :  1.62E-008 
       Octanol/air (Koa) model:  7.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0143 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.2
      Log Koc:  2.329 

 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 = 1.898 (BCF = 78.98)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.085  hours
    Half-Life from Model Lake :      100.7  hours   (4.195 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.38  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:               92.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            1.05         1000       
   Water     79.2            360          1000       
   Soil      16.5            720          1000       
   Sediment  2.71            3.24e+003    0          
     Persistence Time: 77.6 hr

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