ChemSpider 2D Image | N-(4-Nitrophenyl)-4-[(2E)-2-(1-phenylethylidene)hydrazino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine | C21H22N8O2

N-(4-Nitrophenyl)-4-[(2E)-2-(1-phenylethylidene)hydrazino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine

  • Molecular FormulaC21H22N8O2
  • Average mass418.452 Da
  • Monoisotopic mass418.186584 Da
  • ChemSpider ID7869992

  • Double-bond stereo - Double-bond stereo

More details:

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

Ethanone, 1-phenyl-, 2-[4-[(4-nitrophenyl)amino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone, (1E)- [ACD/Index Name]
N-(4-Nitrophenyl)-4-[(2E)-2-(1-phenylethyliden)hydrazino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-4-[(2E)-2-(1-phenylethylidene)hydrazino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
N-(4-Nitrophényl)-4-[(2E)-2-(1-phényléthylidène)hydrazino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-4-[(2E)-2-(1-phenylethylidene)hydrazino]-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
(4-Nitro-phenyl)-{4-[N'-(1-phenyl-ethylidene)-hydrazino]-6-pyrrolidin-1-yl-[1,3,5]triazin-2-yl}-amine
{6-[((1E)-2-phenyl-1-azaprop-1-enyl)amino]-4-pyrrolidinyl(1,3,5-triazin-2-yl)}(4-nitrophenyl)amine
N-(4-nitrophenyl)-4-[(2E)-2-(1-phenylethylidene)hydrazinyl]-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine

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

A0421/0019458 [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: 649.7±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.7±32.1 °C
Index of Refraction: 1.708
Molar Refractivity: 116.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 227.53
ACD/KOC (pH 5.5): 1593.39
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.06
ACD/KOC (pH 7.4): 1968.26
Polar Surface Area: 124 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 299.9±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-021  (Modified Grain method)
    Subcooled liquid VP: 7.59E-018 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):  1.215
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051096 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -22.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2465
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6586  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2329
 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):  1.01E-015 Pa (7.59E-018 mm Hg)
  Log Koa (Koawin est  ): 26.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+009 
       Octanol/air (Koa) model:  3.65E+013 
   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 =  51.9398 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 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    :  7.318E+006
      Log Koc:  6.864 

 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 = 1.938 (BCF = 86.64)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+021  hours   (4.383E+019 days)
    Half-Life from Model Lake : 1.147E+022  hours   (4.781E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       5.96e-007       4.94         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

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