ChemSpider 2D Image | 2-(4-Fluorophenyl)-1-(4H-1,2,4-triazol-4-yl)-3-(trimethylsilyl)-2-propanol | C14H20FN3OSi

2-(4-Fluorophenyl)-1-(4H-1,2,4-triazol-4-yl)-3-(trimethylsilyl)-2-propanol

  • Molecular FormulaC14H20FN3OSi
  • Average mass293.412 Da
  • Monoisotopic mass293.135956 Da
  • ChemSpider ID8907845

More details:






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

2-(4-Fluorophenyl)-1-(4H-1,2,4-triazol-4-yl)-3-(trimethylsilyl)-2-propanol [ACD/IUPAC Name]
2-(4-Fluorophényl)-1-(4H-1,2,4-triazol-4-yl)-3-(triméthylsilyl)-2-propanol [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-1-(4H-1,2,4-triazol-4-yl)-3-(trimethylsilyl)-2-propanol [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole-4-ethanol, α-(4-fluorophenyl)-α-[(trimethylsilyl)methyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 434.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 216.3±31.5 °C
Index of Refraction: 1.534
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.51
ACD/KOC (pH 5.5): 1358.33
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.29
ACD/KOC (pH 7.4): 1364.65
Polar Surface Area: 51 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 33.0±7.0 dyne/cm
Molar Volume: 263.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 2.42E-006 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):  37.77
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -7.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3861
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9317  (months      )
   Biowin4 (Primary Survey Model) :   3.2844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0736
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2575
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  0.00989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0722 E-12 cm3/molecule-sec
      Half-Life =     0.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+004
      Log Koc:  4.041 

 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 = 1.599 (BCF = 39.76)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+006  hours   (7.035E+004 days)
    Half-Life from Model Lake : 1.842E+007  hours   (7.675E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00416         23.2         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.264           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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