ChemSpider 2D Image | MFCD03416969 | C23H27N3OS

MFCD03416969

  • Molecular FormulaC23H27N3OS
  • Average mass393.545 Da
  • Monoisotopic mass393.187469 Da
  • ChemSpider ID1444185

More details:

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

3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-[(2-methylprop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazole
4-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4H-1,2,4-triazole [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-3-[4-(2-méthyl-2-propanyl)phényl]-5-[(2-méthyl-2-propén-1-yl)sulfanyl]-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[4-(1,1-dimethylethyl)phenyl]-4-(4-methoxyphenyl)-5-[(2-methyl-2-propen-1-yl)thio]- [ACD/Index Name]
MFCD03416969
1-{5-[4-(tert-butyl)phenyl]-3-(2-methylprop-2-enylthio)(1,2,4-triazol-4-yl)}-4-methoxybenzene
3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
4-(3-(4-TERT-BU-PH)-5-((2-ME-2-PROPENYL)THIO)-4H-1,2,4-TRIAZOL-4-YL)PH ME ETHER
613227-73-9 [RN]

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

ZINC02232630 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 541.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.0±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 119.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 8.04
    ACD/LogD (pH 5.5): 6.26
    ACD/BCF (pH 5.5): 33708.03
    ACD/KOC (pH 5.5): 60607.85
    ACD/LogD (pH 7.4): 6.26
    ACD/BCF (pH 7.4): 33709.80
    ACD/KOC (pH 7.4): 60611.04
    Polar Surface Area: 65 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 38.0±7.0 dyne/cm
    Molar Volume: 358.5±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.001988
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -9.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5082
   Biowin2 (Non-Linear Model)     :   0.1136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0592  (months      )
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0662
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6025
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 17.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  2.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6788 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.611 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+007
      Log Koc:  7.047 

 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 = 4.410 (BCF = 2.569e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.971E+008  hours   (1.238E+007 days)
    Half-Life from Model Lake : 3.241E+009  hours   (1.35E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.000769        2.82         1000       
   Water     1.23            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.12e+003 hr

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