ChemSpider 2D Image | (Z)-1-(4-Biphenylyl)-N-(4H-1,2,4-triazol-4-yl)methanimine | C15H12N4

(Z)-1-(4-Biphenylyl)-N-(4H-1,2,4-triazol-4-yl)methanimine

  • Molecular FormulaC15H12N4
  • Average mass248.283 Da
  • Monoisotopic mass248.106201 Da
  • ChemSpider ID4556953

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-1-(4-Biphenylyl)-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(Z)-1-(4-Biphenylyl)-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(Z)-1-(4-Biphénylyl)-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1Z)-[1,1'-biphenyl]-4-ylmethylene]- [ACD/Index Name]

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

ZINC00554489 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.3±26.8 °C
Index of Refraction: 1.642
Molar Refractivity: 77.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.51
ACD/KOC (pH 5.5): 655.39
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.76
ACD/KOC (pH 7.4): 658.13
Polar Surface Area: 43 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 213.5±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-007  (Modified Grain method)
    Subcooled liquid VP: 8.86E-006 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):  312.9
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  452.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -6.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7574
   Biowin2 (Non-Linear Model)     :   0.7828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0541
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0376
 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):  0.00118 Pa (8.86E-006 mm Hg)
  Log Koa (Koawin est  ): 8.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.084 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.00938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5036 E-12 cm3/molecule-sec
      Half-Life =     1.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 1.002 (BCF = 10.05)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+005  hours   (4665 days)
    Half-Life from Model Lake : 1.222E+006  hours   (5.09E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0752          27           1000       
   Water     20.1            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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