ChemSpider 2D Image | 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone | C20H19N3O4S

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone

  • Molecular FormulaC20H19N3O4S
  • Average mass397.448 Da
  • Monoisotopic mass397.109619 Da
  • ChemSpider ID578641

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

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
2-{[4-Allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(3,4-dihydroxyphenyl)-2-[5-(2-methoxyphenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)]ethan-1-one
1-(3,4-dihydroxyphenyl)-2-{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(3,4-dihydroxyphenyl)-2-{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
2-[4-Allyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3,4-dihydroxy-phenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000080519 [DBID]
SMR000038039 [DBID]
ZINC01276364 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 696.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 374.9±34.3 °C
    Index of Refraction: 1.643
    Molar Refractivity: 108.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 209.18
    ACD/KOC (pH 5.5): 1589.72
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 114.37
    ACD/KOC (pH 7.4): 869.19
    Polar Surface Area: 123 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 300.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-012 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):  12.4
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.766E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -18.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9287
   Biowin2 (Non-Linear Model)     :   0.7266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1465
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1325
 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):  4.03E-010 Pa (3.02E-012 mm Hg)
  Log Koa (Koawin est  ): 21.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+003 
       Octanol/air (Koa) model:  2.32E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1850 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.606E+005
      Log Koc:  5.935 

 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 = 1.155 (BCF = 14.27)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+017  hours   (5.953E+015 days)
    Half-Life from Model Lake : 1.559E+018  hours   (6.494E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       2.97e-008       3.15         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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