ChemSpider 2D Image | 4-[(2E)-2-(3-Nitrobenzylidene)hydrazino]-2-(2-pyridinyl)quinazoline | C20H14N6O2

4-[(2E)-2-(3-Nitrobenzylidene)hydrazino]-2-(2-pyridinyl)quinazoline

  • Molecular FormulaC20H14N6O2
  • Average mass370.364 Da
  • Monoisotopic mass370.117828 Da
  • ChemSpider ID7893205

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(3-Nitrobenzyliden)hydrazino]-2-(2-pyridinyl)chinazolin [German] [ACD/IUPAC Name]
4-[(2E)-2-(3-Nitrobenzylidene)hydrazino]-2-(2-pyridinyl)quinazoline [ACD/IUPAC Name]
4-[(2E)-2-(3-Nitrobenzylidène)hydrazino]-2-(2-pyridinyl)quinazoline [French] [ACD/IUPAC Name]
Benzaldehyde, 3-nitro-, 2-[2-(2-pyridinyl)-4-quinazolinyl]hydrazone [ACD/Index Name]
(4Z)-4-[(2E)-(3-nitrobenzylidene)hydrazinylidene]-2-(pyridin-2-yl)-3,4-dihydroquinazoline
575458-96-7 [RN]
N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylquinazolin-4-amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 527.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 273.0±30.1 °C
    Index of Refraction: 1.712
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 930.14
    ACD/KOC (pH 5.5): 4563.74
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 281.83
    ACD/KOC (pH 7.4): 1382.79
    Polar Surface Area: 109 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 60.7±7.0 dyne/cm
    Molar Volume: 269.3±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-020  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  1664
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.054E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -25.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4162
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1643  (months      )
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3466
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0726
 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):  2.6E-015 Pa (1.95E-017 mm Hg)
  Log Koa (Koawin est  ): 25.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+009 
       Octanol/air (Koa) model:  8.36E+012 
   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 =  16.9110 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.590 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    :  1.471E+006
      Log Koc:  6.168 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.741E+023  hours   (1.975E+022 days)
    Half-Life from Model Lake : 5.172E+024  hours   (2.155E+023 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       3.08e-009       15.2         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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