ChemSpider 2D Image | 4-[[Bis(4-fluorophenyl)methylsilyl]methyl]-4H-1,2,4-triazole | C16H15F2N3Si

4-[[Bis(4-fluorophenyl)methylsilyl]methyl]-4H-1,2,4-triazole

  • Molecular FormulaC16H15F2N3Si
  • Average mass315.393 Da
  • Monoisotopic mass315.100342 Da
  • ChemSpider ID9867989

More details:

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

101377-47-3 [RN]
4-[[Bis(4-fluorophenyl)methylsilyl]methyl]-4H-1,2,4-triazole
4-{[Bis(4-fluorophenyl)(methyl)silyl]methyl}-4H-1,2,4-triazole [ACD/IUPAC Name]
4-{[Bis(4-fluorophényl)(méthyl)silyl]méthyl}-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4-{[Bis(4-fluorphenyl)(methyl)silyl]methyl}-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 4-[[bis(4-fluorophenyl)methylsilyl]methyl]- [ACD/Index Name]
Bis(4-fluorophenyl)methyl(4H-1,2,4-triazol-4yl-methyl)silane
T5NN DNJ D1-SI-1&R DF&R DF [WLN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±30.7 °C
Index of Refraction: 1.563
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 762.57
ACD/KOC (pH 5.5): 4021.18
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 764.90
ACD/KOC (pH 7.4): 4033.50
Polar Surface Area: 31 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 33.7±7.0 dyne/cm
Molar Volume: 269.0±7.0 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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-006  (Modified Grain method)
    Subcooled liquid VP: 3.54E-005 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):  0.6706
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -4.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0226
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0594
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1718
 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):  0.00472 Pa (3.54E-005 mm Hg)
  Log Koa (Koawin est  ): 9.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  0.00092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.0686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1618 E-12 cm3/molecule-sec
      Half-Life =     1.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.766E+006
      Log Koc:  6.247 

 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 = 3.062 (BCF = 1153)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2057  hours   (85.7 days)
    Half-Life from Model Lake : 2.259E+004  hours   (941.1 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           41.7         1000       
   Water     4.35            4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  16.5            3.89e+004    0          
     Persistence Time: 6.08e+003 hr

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