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ChemSpider 2D Image | Methyl(diphenyl)(2-tridecyn-1-yloxy)silane | C26H36OSi

Methyl(diphenyl)(2-tridecyn-1-yloxy)silane

  • Molecular FormulaC26H36OSi
  • Average mass392.649 Da
  • Monoisotopic mass392.253540 Da
  • ChemSpider ID462709

More details:

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

Benzene, 1,1'-[methyl(2-tridecyn-1-yloxy)silylene]bis- [ACD/Index Name]
Methyl(diphenyl)(2-tridecin-1-yloxy)silan [German] [ACD/IUPAC Name]
Methyl(diphenyl)(2-tridecyn-1-yloxy)silane [ACD/IUPAC Name]
Méthyl(diphényl)(2-tridécyn-1-yloxy)silane [French] [ACD/IUPAC Name]
1-Diphenylmethylsilyloxytridec-2-yne

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 239.0±16.7 °C
Index of Refraction: 1.531
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.75
ACD/LogD (pH 5.5): 10.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8119908.50
ACD/LogD (pH 7.4): 10.17
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8119908.50
Polar Surface Area: 9 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 403.2±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) =  9.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-007 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):  2.876e-005
       log Kow used: 9.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.45  (KowWin est)
  Log Kaw used:  -2.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9252
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1211
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1012
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1030 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.824E+007
      Log Koc:  7.946 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.11  hours
    Half-Life from Model Lake :      298.3  hours   (12.43 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0627          5.22         1000       
   Water     1.85            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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