ChemSpider 2D Image | 4-Allyl-3-(4-butoxyphenyl)-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole | C22H24FN3OS

4-Allyl-3-(4-butoxyphenyl)-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole

  • Molecular FormulaC22H24FN3OS
  • Average mass397.509 Da
  • Monoisotopic mass397.162415 Da
  • ChemSpider ID12698992

More details:

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

4-Allyl-3-(4-butoxyphenyl)-5-[(4-fluorbenzyl)sulfanyl]-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-Allyl-3-(4-butoxyphenyl)-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole [ACD/IUPAC Name]
4-Allyl-3-(4-butoxyphényl)-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-(4-butoxyphenyl)-5-[[(4-fluorophenyl)methyl]thio]-4-(2-propen-1-yl)- [ACD/Index Name]
3-(4-butoxyphenyl)-5-[(4-fluorobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole
4-Allyl-3-(4-butoxy-phenyl)-5-(4-fluoro-benzylsulfanyl)-4H-[1,2,4]triazole
4-allyl-3-(4-butoxyphenyl)-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazole
MFCD06072532

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.2±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13889.63
ACD/KOC (pH 5.5): 32129.97
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13891.34
ACD/KOC (pH 7.4): 32133.92
Polar Surface Area: 65 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 343.4±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-008 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):  0.003336
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0114
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1540  (months      )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2706
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  48.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3020 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.856E+007
      Log Koc:  7.269 

 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 = 4.810 (BCF = 6.452e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.339E+005  hours   (3.891E+004 days)
    Half-Life from Model Lake : 1.019E+007  hours   (4.245E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0246          3.36         1000       
   Water     1.5             1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.6            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement