ChemSpider 2D Image | 4-({[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate | C18H15N4O2S

4-({[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate

  • Molecular FormulaC18H15N4O2S
  • Average mass351.403 Da
  • Monoisotopic mass351.092133 Da
  • ChemSpider ID1514916

  • Charge - Charge

More details:

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

4-({[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoat [German] [ACD/IUPAC Name]
4-({[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate [ACD/IUPAC Name]
4-({[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-(2-propen-1-yl)-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-, ion(1-) [ACD/Index Name]

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

ZINC02396122 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 618.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 21.95
ACD/KOC (pH 5.5): 127.87
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 109 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  2.594
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6021
   Biowin2 (Non-Linear Model)     :   0.2295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0852
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7774
 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):  4.16E-007 Pa (3.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21 
       Octanol/air (Koa) model:  2.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5760 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.416 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+005
      Log Koc:  5.352 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.388E+012  hours   (2.245E+011 days)
    Half-Life from Model Lake : 5.878E+013  hours   (2.449E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       6.43e-007       5.26         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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