ChemSpider 2D Image | MFCD04024120 | C20H22N4O3S

MFCD04024120

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID4748179

  • Double-bond stereo - Double-bond stereo

More details:

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

3-((E)-3-Phenyl-allylsulfanyl)-5-(3,4,5-trimethoxy-phenyl)-[1,2,4]triazol-4-ylamine
3-{[(2E)-3-Phenyl-2-propen-1-yl]sulfanyl}-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-{[(2E)-3-Phenyl-2-propen-1-yl]sulfanyl}-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-{[(2E)-3-Phényl-2-propén-1-yl]sulfanyl}-5-(3,4,5-triméthoxyphényl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
3-{[(2E)-3-phenyl-2-propenyl]sulfanyl}-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
3-{[(2E)-3-Phenylprop-2-en-1-yl]sulfanyl}-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
4H-1,2,4-Triazol-4-amine, 3-[[(2E)-3-phenyl-2-propen-1-yl]thio]-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
578745-81-0 [RN]
MFCD04024120
[3-[[(E)-cinnamyl]thio]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000558027 [DBID]
SMR000148743 [DBID]
ZINC02522905 [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: 618.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 327.8±34.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 110.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 187.94
    ACD/KOC (pH 5.5): 1476.86
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 187.95
    ACD/KOC (pH 7.4): 1476.94
    Polar Surface Area: 110 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 317.2±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  5.636
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -14.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0817
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1662  (months      )
   Biowin4 (Primary Survey Model) :   3.5091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2329
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5605
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 17.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  1.72E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.1740 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 273.7740 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.933 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.129 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.047E+006
      Log Koc:  6.607 

 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 = 1.775 (BCF = 59.5)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.069E+013  hours   (8.619E+011 days)
    Half-Life from Model Lake : 2.257E+014  hours   (9.403E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       3.78e-007       0.778        1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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