ChemSpider 2D Image | 4-({[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile | C14H11N5OS

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

  • Molecular FormulaC14H11N5OS
  • Average mass297.335 Da
  • Monoisotopic mass297.068420 Da
  • ChemSpider ID816249

More details:

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

4-({[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitril [German] [ACD/IUPAC Name]
4-({[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile [ACD/IUPAC Name]
4-({[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[[4-amino-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
4-({[4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
4-[(4-amino-5-(2-furyl)-1,2,4-triazol-3-ylthio)methyl]benzenecarbonitrile
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
577700-24-4 [RN]

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

ZINC00531914 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 581.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.2±32.9 °C
    Index of Refraction: 1.728
    Molar Refractivity: 82.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.57
    ACD/KOC (pH 5.5): 213.10
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.57
    ACD/KOC (pH 7.4): 213.12
    Polar Surface Area: 119 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 64.4±7.0 dyne/cm
    Molar Volume: 207.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-010  (Modified Grain method)
    Subcooled liquid VP: 6.74E-008 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):  181.1
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.793E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -12.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9130
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0990
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5989 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.315E+005
      Log Koc:  5.365 

 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 = 0.726 (BCF = 5.323)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.789E+011  hours   (1.162E+010 days)
    Half-Life from Model Lake : 3.042E+012  hours   (1.268E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       6.91e-007       3.27         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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