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ChemSpider 2D Image | 1,2-Dimethyl-1-phenylsilinane | C13H20Si

1,2-Dimethyl-1-phenylsilinane

  • Molecular FormulaC13H20Si
  • Average mass204.383 Da
  • Monoisotopic mass204.133423 Da
  • ChemSpider ID502761

More details:






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

1,2-Dimethyl-1-phenylsilinan [German] [ACD/IUPAC Name]
1,2-Dimethyl-1-phenylsilinane [ACD/IUPAC Name]
1,2-Diméthyl-1-phénylsilinane [French] [ACD/IUPAC Name]
cis-1,2-Dimethyl-1-phenylsilacyclohexane
Silacyclohexane, 1,2-dimethyl-1-phenyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 92.5±12.3 °C
Index of Refraction: 1.503
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5574.81
ACD/KOC (pH 5.5): 16716.45
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5574.81
ACD/KOC (pH 7.4): 16716.45
Polar Surface Area: 0 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 28.1±5.0 dyne/cm
Molar Volume: 222.6±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0229  (Modified Grain method)
    Subcooled liquid VP: 0.0377 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):  0.2599
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -0.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.8705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.1280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0226
 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):  5.03 Pa (0.0377 mm Hg)
  Log Koa (Koawin est  ): 6.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-007 
       Octanol/air (Koa) model:  3.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-005 
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  3.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3944 E-12 cm3/molecule-sec
      Half-Life =     1.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.598E+004
      Log Koc:  4.204 

 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 = 3.992 (BCF = 9816)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.504  hours
    Half-Life from Model Lake :      136.3  hours   (5.678 days)

 Removal In Wastewater Treatment:
    Total removal:              94.11  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    84.64  percent
    Total to Air:                8.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            24.7         1000       
   Water     6.33            360          1000       
   Soil      40.5            720          1000       
   Sediment  51.9            3.24e+003    0          
     Persistence Time: 850 hr




                    

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