ChemSpider 2D Image | MFCD04023256 | C19H18N4O3S2

MFCD04023256

  • Molecular FormulaC19H18N4O3S2
  • Average mass414.501 Da
  • Monoisotopic mass414.082031 Da
  • ChemSpider ID1506475

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

4-[(2-{[4-Allyl-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
573973-78-1 [RN]
Benzoic acid, 4-[[2-[[4-(2-propen-1-yl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-[({[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4-[({[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD04023256
ME 4-((((4-ALLYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETYL)AMINO)BENZOATE
Methyl 4-(2-((4-allyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
methyl 4-(2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
methyl 4-[({[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02368448 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 113.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.03
    ACD/KOC (pH 5.5): 2567.88
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 407.04
    ACD/KOC (pH 7.4): 2567.90
    Polar Surface Area: 140 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 306.0±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) =  3.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  612.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  265.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.27E-014  (Modified Grain method)
        Subcooled liquid VP: 3.54E-011 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):  1.268
           log Kow used: 3.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.533 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.81E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.557E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.86  (KowWin est)
      Log Kaw used:  -14.940  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.800
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9345
       Biowin2 (Non-Linear Model)     :   0.9800
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3692  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6841  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1247
       Biowin6 (MITI Non-Linear Model):   0.0133
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4761
     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):  4.72E-009 Pa (3.54E-011 mm Hg)
      Log Koa (Koawin est  ): 18.800
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  636 
           Octanol/air (Koa) model:  1.55E+006 
       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 =  53.5606 E-12 cm3/molecule-sec
          Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.396 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.269E+004
          Log Koc:  4.967 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.670  days   
      Kb Half-Life at pH 7:       5.494  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.269 (BCF = 185.7)
           log Kow used: 3.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.242E+013  hours   (1.767E+012 days)
        Half-Life from Model Lake : 4.628E+014  hours   (1.928E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.11  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.83  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       9.42e-006       3.96         1000       
       Water     11.1            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  1.89            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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