ChemSpider 2D Image | Methyl 5-({[4-benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-furoate | C21H18N4O3S

Methyl 5-({[4-benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-furoate

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID573545

More details:

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

2-Furancarboxylic acid, 5-[[[4-(phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-, methyl ester [ACD/Index Name]
5-({[4-Benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-({[4-benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-furoate [ACD/IUPAC Name]
Methyl 5-({[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-furoate
Methyl-5-({[4-benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-furoat [German] [ACD/IUPAC Name]
378214-50-7 [RN]
methyl 5-({[4-benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-2-furoate
methyl 5-({[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)furan-2-carboxylate
methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

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

ChemDiv2_000743 [DBID]
EU-0078052 [DBID]
MLS000079993 [DBID]
SMR000034500 [DBID]
ZINC01247353 [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: 650.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 347.1±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 113.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.67
    ACD/KOC (pH 5.5): 1922.40
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.78
    ACD/KOC (pH 7.4): 1923.16
    Polar Surface Area: 108 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 305.2±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.367
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7017
   Biowin2 (Non-Linear Model)     :   0.8142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.4764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2074
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7232
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 16.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3568 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.707E+006
      Log Koc:  6.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.285 (BCF = 192.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+011  hours   (1.23E+010 days)
    Half-Life from Model Lake : 3.219E+012  hours   (1.341E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.38e-005       5.54         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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