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Search term: MF = 'C_{21}H_{21}N_{3}O_{2}S'
ChemSpider 2D Image | 2-{[4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone | C21H21N3O2S

2-{[4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone

  • Molecular FormulaC21H21N3O2S
  • Average mass379.475 Da
  • Monoisotopic mass379.135437 Da
  • ChemSpider ID1675346

More details:

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

2-{[4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(4-methoxyphenyl)-2-{[5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
2-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
2-{[4-allyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methoxyphenyl)ethanone
767326-57-8 [RN]

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

ZINC02886926 [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: 595.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 111.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1690.39
    ACD/KOC (pH 5.5): 7115.17
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1690.48
    ACD/KOC (pH 7.4): 7115.53
    Polar Surface Area: 82 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 320.9±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-011  (Modified Grain method)
    Subcooled liquid VP: 9.16E-009 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):  0.217
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.4981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2051  (months      )
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1212
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7612
 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):  1.22E-006 Pa (9.16E-009 mm Hg)
  Log Koa (Koawin est  ): 15.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5188 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.099E+005
      Log Koc:  5.707 

 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 = 2.315 (BCF = 206.8)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+009  hours   (5.705E+007 days)
    Half-Life from Model Lake : 1.494E+010  hours   (6.224E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000457        3.74         1000       
   Water     6.13            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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