ChemSpider 2D Image | 2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone | C21H22N4OS

2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

  • Molecular FormulaC21H22N4OS
  • Average mass378.491 Da
  • Monoisotopic mass378.151428 Da
  • ChemSpider ID874435

More details:

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

2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanon [German] [ACD/IUPAC Name]
2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone [ACD/IUPAC Name]
2-[(4-Allyl-5-{[(4-méthylphényl)amino]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-[[(4-methylphenyl)amino]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-1-phenyl- [ACD/Index Name]
2-[(4-allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
2-[4-Allyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
2-{[4-allyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
2-{[5-{[(4-methylphenyl)amino]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
438467-15-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15254022 [DBID]
ChemDiv3_005324 [DBID]
EU-0083317 [DBID]
ZINC00673187 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 611.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.9±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 113.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 847.97
    ACD/KOC (pH 5.5): 4333.53
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 854.05
    ACD/KOC (pH 7.4): 4364.61
    Polar Surface Area: 85 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 320.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.075
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5232
   Biowin2 (Non-Linear Model)     :   0.0871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1525  (months      )
   Biowin4 (Primary Survey Model) :   3.1074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2767
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0220
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 16.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  8.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6901 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.997E+005
      Log Koc:  5.477 

 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 = 1.694 (BCF = 49.46)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.905E+010  hours   (4.127E+009 days)
    Half-Life from Model Lake : 1.081E+012  hours   (4.502E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       5.73e-006       2.4          1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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