ChemSpider 2D Image | 2-({[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile | C18H17N5S

2-({[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile

  • Molecular FormulaC18H17N5S
  • Average mass335.426 Da
  • Monoisotopic mass335.120453 Da
  • ChemSpider ID728475

More details:

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

2-({[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitril [German] [ACD/IUPAC Name]
2-({[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile [ACD/IUPAC Name]
2-({[5-(4-Aminophényl)-4-éthyl-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[[[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
2-[5-(4-Amino-phenyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzonitrile
666210-59-9 [RN]
NSRMFWKWNBNOCR-UHFFFAOYSA-N

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

AN-465/41995480 [DBID]
ZINC00359955 [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: 596.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.3±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 99.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.57
    ACD/KOC (pH 5.5): 902.72
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.79
    ACD/KOC (pH 7.4): 904.88
    Polar Surface Area: 106 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 264.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  4.053
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.613 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.127E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.7276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2406  (months      )
   Biowin4 (Primary Survey Model) :   3.1902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3119
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2661
 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):  7.16E-007 Pa (5.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19 
       Octanol/air (Koa) model:  745 
   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 =  86.2444 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.28E+005
      Log Koc:  5.358 

 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 = 2.011 (BCF = 102.6)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.016E+010  hours   (1.673E+009 days)
    Half-Life from Model Lake : 4.381E+011  hours   (1.825E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       3.18e-005       2.98         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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