ChemSpider 2D Image | (E)-N-(4-Bromo-3-methylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]methanimine | C16H13BrN4

(E)-N-(4-Bromo-3-methylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]methanimine

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID3723816

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Brom-3-methylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Bromo-3-methylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]methanimine [ACD/IUPAC Name]
(E)-N-(4-Bromo-3-méthylphényl)-1-[4-(1H-1,2,4-triazol-1-yl)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, 4-bromo-3-methyl-N-[(1E)-[4-(1H-1,2,4-triazol-1-yl)phenyl]methylene]- [ACD/Index Name]
(1E)-N-(4-bromo-3-methylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]methanimine
866157-59-7 [RN]
MFCD05670014 [MDL number]
MS-2559
N-(4-BROMO-3-METHYLPHENYL)-N-((E)-(4-(1H-1,2,4-TRIAZOL-1-YL)PHENYL)METHYLIDENE)AMINE
N-(4-bromo-3-methylphenyl)-N-{(E)-[4-(1H-1,2,4-triazol-1-yl)phenyl]methylidene}amine

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

ZINC04108574 [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: 518.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.3±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.39
ACD/KOC (pH 5.5): 1766.40
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.54
ACD/KOC (pH 7.4): 1767.45
Polar Surface Area: 43 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 241.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  5.364
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.488 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5294
   Biowin2 (Non-Linear Model)     :   0.0503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2343  (months      )
   Biowin4 (Primary Survey Model) :   3.1334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9028 E-12 cm3/molecule-sec
      Half-Life =     1.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.142E+006
      Log Koc:  6.058 

 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 = 2.109 (BCF = 128.5)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.425E+007  hours   (1.01E+006 days)
    Half-Life from Model Lake : 2.645E+008  hours   (1.102E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000403        32.5         1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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