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Search term: MF = 'C_{15}H_{11}N_{5}O_{2}'
ChemSpider 2D Image | 4-[(2E)-2-(4-Nitrobenzylidene)hydrazino]quinazoline | C15H11N5O2

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

  • Molecular FormulaC15H11N5O2
  • Average mass293.280 Da
  • Monoisotopic mass293.091278 Da
  • ChemSpider ID7963413

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(4-Nitrobenzyliden)hydrazino]chinazolin [German] [ACD/IUPAC Name]
4-[(2E)-2-(4-Nitrobenzylidene)hydrazino]quinazoline [ACD/IUPAC Name]
4-[(2E)-2-(4-Nitrobenzylidène)hydrazino]quinazoline [French] [ACD/IUPAC Name]
Benzaldehyde, 4-nitro-, 2-(4-quinazolinyl)hydrazone [ACD/Index Name]
[(1E)-2-(4-nitrophenyl)-1-azavinyl]quinazolin-4-ylamine
4-[(E)-2-[(4-NITROPHENYL)METHYLIDENE]HYDRAZIN-1-YL]QUINAZOLINE
N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-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: 517.0±46.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.5±29.0 °C
Index of Refraction: 1.696
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 320.71
ACD/KOC (pH 5.5): 1979.58
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 207.60
ACD/KOC (pH 7.4): 1281.39
Polar Surface Area: 96 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 212.8±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-017  (Modified Grain method)
    Subcooled liquid VP: 4.15E-014 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):  1.489e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1029.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -21.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.2368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1084
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4274
 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):  5.53E-012 Pa (4.15E-014 mm Hg)
  Log Koa (Koawin est  ): 20.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+005 
       Octanol/air (Koa) model:  2.21E+008 
   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 =  46.6842 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.749 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    :  3.895E+004
      Log Koc:  4.591 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.238E+019  hours   (1.766E+018 days)
    Half-Life from Model Lake : 4.623E+020  hours   (1.926E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.31e-008       5.5          1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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