ChemSpider 2D Image | {5-[(4-Methoxybenzyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl}(4-nitrophenyl)methanone | C23H19N5O4

{5-[(4-Methoxybenzyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl}(4-nitrophenyl)methanone

  • Molecular FormulaC23H19N5O4
  • Average mass429.428 Da
  • Monoisotopic mass429.143707 Da
  • ChemSpider ID1653108

More details:

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

[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
{5-[(4-Methoxybenzyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl}(4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
{5-[(4-Methoxybenzyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl}(4-nitrophenyl)methanone [ACD/IUPAC Name]
{5-[(4-Méthoxybenzyl)amino]-3-phényl-1H-1,2,4-triazol-1-yl}(4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-[[(4-methoxyphenyl)methyl]amino]-3-phenyl-1H-1,2,4-triazol-1-yl](4-nitrophenyl)- [ACD/Index Name]
N-(4-methoxybenzyl)-1-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine

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

MLS000581473 [DBID]
SMR000200099 [DBID]
ZINC02858940 [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: 680.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.5±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 119.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1503.68
ACD/KOC (pH 5.5): 6543.42
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1503.69
ACD/KOC (pH 7.4): 6543.46
Polar Surface Area: 115 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 321.7±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.74E-011 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):  0.0262
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.904E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2643
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9095  (months      )
   Biowin4 (Primary Survey Model) :   3.0934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6639
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5871
 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-009 Pa (6.74E-011 mm Hg)
  Log Koa (Koawin est  ): 19.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  334 
       Octanol/air (Koa) model:  7.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3572 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.262E+005
      Log Koc:  5.513 

 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 = 3.352 (BCF = 2251)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.93E+012  hours   (3.304E+011 days)
    Half-Life from Model Lake : 8.651E+013  hours   (3.605E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       1.27e-005       6.52         1000       
   Water     5.07            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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