ChemSpider 2D Image | 3-{4-Allyl-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine | C21H18N4S

3-{4-Allyl-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine

  • Molecular FormulaC21H18N4S
  • Average mass358.459 Da
  • Monoisotopic mass358.125214 Da
  • ChemSpider ID1510661

More details:






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

3-[4-Allyl-5-(naphthalen-1-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-pyridine
3-{4-Allyl-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
3-{4-Allyl-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
3-{4-Allyl-5-[(1-naphtylméthyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[5-[(1-naphthalenylmethyl)thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
3-{5-[(naphthalen-1-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}pyridine
577788-08-0 [RN]

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

MLS000558550 [DBID]
SMR000149066 [DBID]
ZINC02378787 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.2±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1989.11
ACD/KOC (pH 5.5): 7990.72
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1992.16
ACD/KOC (pH 7.4): 8002.96
Polar Surface Area: 69 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 295.1±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-011  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  0.187
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -10.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4223
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1928  (months      )
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2851
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2255
 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):  8.19E-007 Pa (6.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9347 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.443 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.802E+006
      Log Koc:  6.764 

 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 = 3.329 (BCF = 2135)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+009  hours   (4.675E+007 days)
    Half-Life from Model Lake : 1.224E+010  hours   (5.1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.000745        2.56         1000       
   Water     5.24            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  26.1            1.3e+004     0          
     Persistence Time: 3.79e+003 hr




                    

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