ChemSpider 2D Image | MFCD04010840 | C19H17N5S

MFCD04010840

  • Molecular FormulaC19H17N5S
  • Average mass347.437 Da
  • Monoisotopic mass347.120453 Da
  • ChemSpider ID812748

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

2-(4-ETHYL-5-((1-NAPHTHYLMETHYL)THIO)-4H-1,2,4-TRIAZOL-3-YL)PYRAZINE
2-{4-Ethyl-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyrazin [German] [ACD/IUPAC Name]
2-{4-Ethyl-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyrazine [ACD/IUPAC Name]
2-{4-Éthyl-5-[(1-naphtylméthyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyrazine [French] [ACD/IUPAC Name]
618427-48-8 [RN]
MFCD04010840
Pyrazine, 2-[4-ethyl-5-[(1-naphthalenylmethyl)thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
2-(4-Ethyl-5-((naphthalen-1-ylmethyl)thio)-4H-1,2,4-triazol-3-yl)pyrazine
2-[4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyrazine
2-{4-ethyl-5-[(naphthalen-1-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00525441 [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: 602.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.3±34.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 103.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 725.09
    ACD/KOC (pH 5.5): 3882.14
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 725.09
    ACD/KOC (pH 7.4): 3882.14
    Polar Surface Area: 82 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 267.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-011  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  2.396
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -10.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5821
   Biowin2 (Non-Linear Model)     :   0.1273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2452
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1791
 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):  1.12E-006 Pa (8.38E-009 mm Hg)
  Log Koa (Koawin est  ): 14.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5588 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.709E+006
      Log Koc:  6.233 

 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 = 2.391 (BCF = 246)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+009  hours   (1.098E+008 days)
    Half-Life from Model Lake : 2.876E+010  hours   (1.198E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000464        4.1          1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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