ChemSpider 2D Image | N-{(E)-[4-(4-Benzylpiperazin-1-yl)-3-nitrophenyl]methylene}-3,5-dimethyl-4H-1,2,4-triazol-4-amine | C22H25N7O2

N-{(E)-[4-(4-Benzylpiperazin-1-yl)-3-nitrophenyl]methylene}-3,5-dimethyl-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC22H25N7O2
  • Average mass419.480 Da
  • Monoisotopic mass419.206970 Da
  • ChemSpider ID7874677

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[4-(4-Benzyl-1-piperazinyl)-3-nitrophenyl]-N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-[4-(4-Benzyl-1-piperazinyl)-3-nitrophenyl]-N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-[4-(4-Benzyl-1-pipérazinyl)-3-nitrophényl]-N-(3,5-diméthyl-4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3,5-dimethyl-N-[(1E)-[3-nitro-4-[4-(phenylmethyl)-1-piperazinyl]phenyl]methylene]- [ACD/Index Name]
N-{(E)-[4-(4-Benzylpiperazin-1-yl)-3-nitrophenyl]methylene}-3,5-dimethyl-4H-1,2,4-triazol-4-amine
[4-(4-Benzyl-piperazin-1-yl)-3-nitro-benzylidene]-(3,5-dimethyl-[1,2,4]triazol-4-yl)-amine
4-((1E)-2-{3-nitro-4-[4-benzylpiperazinyl]phenyl}-1-azavinyl)-3,5-dimethyl-1,2,4-triazole
N-{(E)-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylidene}-3,5-dimethyl-4H-1,2,4-triazol-4-amine

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

A1945/0081695 [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: 630.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.1±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 120.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 46.12
ACD/KOC (pH 5.5): 375.95
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 160.19
ACD/KOC (pH 7.4): 1305.82
Polar Surface Area: 95 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 322.6±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-020  (Modified Grain method)
    Subcooled liquid VP: 2.74E-017 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):  6752
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.27 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -23.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3743
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6326  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5329  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5556
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4944
 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):  3.65E-015 Pa (2.74E-017 mm Hg)
  Log Koa (Koawin est  ): 24.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+008 
       Octanol/air (Koa) model:  4.82E+011 
   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 = 162.2845 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 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    :  1.605E+007
      Log Koc:  7.205 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.261E+022  hours   (9.421E+020 days)
    Half-Life from Model Lake : 2.467E+023  hours   (1.028E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.66e-008       1.58         1000       
   Water     50.8            4.32e+003    1000       
   Soil      49.1            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

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