ChemSpider 2D Image | 2-{[(5,7,9-Trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]methyl}benzonitrile | C21H18N4S

2-{[(5,7,9-Trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]methyl}benzonitrile

  • Molecular FormulaC21H18N4S
  • Average mass358.459 Da
  • Monoisotopic mass358.125214 Da
  • ChemSpider ID13144283

More details:






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

2-{[(5,7,9-Trimethyl[1,2,4]triazolo[4,3-a]chinolin-1-yl)sulfanyl]methyl}benzonitril [German] [ACD/IUPAC Name]
2-{[(5,7,9-Triméthyl[1,2,4]triazolo[4,3-a]quinoléin-1-yl)sulfanyl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
2-{[(5,7,9-Trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]methyl}benzonitrile [ACD/IUPAC Name]
Benzonitrile, 2-[[(5,7,9-trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]methyl]- [ACD/Index Name]
2-(((5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio)methyl)benzonitrile
2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]benzonitrile
2-[(5,7,9-trimethyl-10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio)methyl]benzenecarbonitrile
919238-28-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 108.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5737.51
ACD/KOC (pH 5.5): 17055.54
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5747.64
ACD/KOC (pH 7.4): 17085.66
Polar Surface Area: 79 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 285.4±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  0.001285
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.360E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -11.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0479
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1001  (months      )
   Biowin4 (Primary Survey Model) :   3.0598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1564
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9546
 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):  5.17E-007 Pa (3.88E-009 mm Hg)
  Log Koa (Koawin est  ): 18.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8 
       Octanol/air (Koa) model:  3.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9867 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.89E+006
      Log Koc:  6.590 

 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 = 4.040 (BCF = 1.096e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.046E+010  hours   (1.686E+009 days)
    Half-Life from Model Lake : 4.413E+011  hours   (1.839E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       2.36e-005       2.73         1000       
   Water     2.06            1.44e+003    1000       
   Soil      48.1            2.88e+003    1000       
   Sediment  49.9            1.3e+004     0          
     Persistence Time: 5.47e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement