ChemSpider 2D Image | N-(1-Naphthyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C19H15N5OS

N-(1-Naphthyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID926890

More details:






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

Acetamide, N-1-naphthalenyl-2-[[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
acetamide, N-1-naphthalenyl-2-[[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
N-(1-Naphthyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(1-Naphthyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(1-Naphtyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
579439-87-5 [RN]
N-(naphthalen-1-yl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-1-naphthyl-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
N-Naphthalen-1-yl-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06997277 [DBID]
ZINC00804905 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.84
ACD/KOC (pH 5.5): 1193.75
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 130.76
ACD/KOC (pH 7.4): 1116.31
Polar Surface Area: 109 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 85.7±5.0 dyne/cm
Molar Volume: 252.5±5.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-015  (Modified Grain method)
    Subcooled liquid VP: 5.26E-012 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):  47.18
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.124E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -17.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   0.2553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1321  (months      )
   Biowin4 (Primary Survey Model) :   3.5130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1301
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1145
 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):  7.01E-010 Pa (5.26E-012 mm Hg)
  Log Koa (Koawin est  ): 20.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E+003 
       Octanol/air (Koa) model:  4.12E+007 
   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 = 143.7545 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.115E+006
      Log Koc:  6.614 

 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 = 1.148 (BCF = 14.05)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.041E+016  hours   (1.267E+015 days)
    Half-Life from Model Lake : 3.318E+017  hours   (1.382E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       7.4e-008        1.79         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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