ChemSpider 2D Image | N-{(E)-[1-(4-Fluorobenzyl)-1H-indol-3-yl]methylene}-4H-1,2,4-triazol-4-amine | C18H14FN5

N-{(E)-[1-(4-Fluorobenzyl)-1H-indol-3-yl]methylene}-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC18H14FN5
  • Average mass319.336 Da
  • Monoisotopic mass319.123322 Da
  • ChemSpider ID4506835

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[1-(4-Fluorbenzyl)-1H-indol-3-yl]-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-[1-(4-Fluorobenzyl)-1H-indol-3-yl]-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-[1-(4-Fluorobenzyl)-1H-indol-3-yl]-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-[1-[(4-fluorophenyl)methyl]-1H-indol-3-yl]methylene]- [ACD/Index Name]
N-{(E)-[1-(4-Fluorobenzyl)-1H-indol-3-yl]methylene}-4H-1,2,4-triazol-4-amine
(1E)-1-{1-[(4-fluorophenyl)methyl]-1H-indol-3-yl}-N-(4H-1,2,4-triazol-4-yl)methanimine
(E)-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
(E)-1-{1-[(4-fluorophenyl)methyl]-1H-indol-3-yl}-N-(4H-1,2,4-triazol-4-yl)methanimine
(E)-1-{1-[(4-fluorophenyl)methyl]indol-3-yl}-N-(1,2,4-triazol-4-yl)methanimine
1-[1-[(4-FLUOROPHENYL)METHYL]INDOL-3-YL]-N-(1,2,4-TRIAZOL-4-YL)METHANIMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0047670.P001 [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: 562.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.1±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.41
    ACD/KOC (pH 5.5): 1091.70
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.90
    ACD/KOC (pH 7.4): 1096.03
    Polar Surface Area: 48 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 246.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-007 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):  27.8
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.779E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2145
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0865  (months      )
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1956
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1879
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 11.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9496 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.832E+006
      Log Koc:  6.894 

 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 = 1.582 (BCF = 38.23)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+007  hours   (1.231E+006 days)
    Half-Life from Model Lake : 3.224E+008  hours   (1.343E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000733        1.25         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.251           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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