ChemSpider 2D Image | 3-(4-Benzyl-5-benzylsulfanyl-4H-[1,2,4]triazol-3-yl)-pyridine | C21H18N4S

3-(4-Benzyl-5-benzylsulfanyl-4H-[1,2,4]triazol-3-yl)-pyridine

  • Molecular FormulaC21H18N4S
  • Average mass358.459 Da
  • Monoisotopic mass358.125214 Da
  • ChemSpider ID965835

More details:

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

3-(4-Benzyl-5-benzylsulfanyl-4H-[1,2,4]triazol-3-yl)-pyridine
3-[4-Benzyl-5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridin [German] [ACD/IUPAC Name]
3-[4-Benzyl-5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine [ACD/IUPAC Name]
3-[4-Benzyl-5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[4-(phenylmethyl)-5-[(phenylmethyl)thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
3-[4-benzyl-5-(benzylthio)-4H-1,2,4-triazol-3-yl]pyridine

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

BAS 02749724 [DBID]
EU-0031907 [DBID]
ZINC00877892 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.8±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1989.38
ACD/KOC (pH 5.5): 7991.80
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1992.17
ACD/KOC (pH 7.4): 8002.99
Polar Surface Area: 69 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 295.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  0.3467
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6785
   Biowin2 (Non-Linear Model)     :   0.4697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2369  (months      )
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3841
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5628
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6521 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.052E+006
      Log Koc:  6.782 

 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 = 3.088 (BCF = 1224)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.782E+009  hours   (7.426E+007 days)
    Half-Life from Model Lake : 1.944E+010  hours   (8.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000308        13.8         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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