ChemSpider 2D Image | N,N-Dimethyl-N'-[2-(4-nitrophenyl)-4-quinazolinyl]-1,4-benzenediamine | C22H19N5O2

N,N-Dimethyl-N'-[2-(4-nitrophenyl)-4-quinazolinyl]-1,4-benzenediamine

  • Molecular FormulaC22H19N5O2
  • Average mass385.419 Da
  • Monoisotopic mass385.153870 Da
  • ChemSpider ID1275710

More details:

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

1,4-benzenediamine, N1,N1-dimethyl-N4-[(4Z)-2-(4-nitrophenyl)-4(3H)-quinazolinylidene]-
1,4-Benzenediamine, N1,N1-dimethyl-N4-[2-(4-nitrophenyl)-4-quinazolinyl]- [ACD/Index Name]
N,N-Dimethyl-N'-[2-(4-nitrophenyl)-4-chinazolinyl]-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-[2-(4-nitrophenyl)-4-quinazolinyl]-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-[2-(4-nitrophényl)-4-quinazolinyl]-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N-dimethyl-N'-[2-(4-nitrophenyl)quinazolin-4-yl]benzene-1,4-diamine
442151-75-9 [RN]
4-N,4-N-dimethyl-1-N-[2-(4-nitrophenyl)quinazolin-4-yl]benzene-1,4-diamine
dimethyl(4-{[2-(4-nitrophenyl)quinazolin-4-yl]amino}phenyl)amine
N,N-dimethyl-N'-[(4Z)-2-(4-nitrophenyl)quinazolin-4(3H)-ylidene]benzene-1,4-diamine

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

EU-0010983 [DBID]
ZINC01774793 [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: 516.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.0±30.1 °C
Index of Refraction: 1.721
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 629.27
ACD/KOC (pH 5.5): 2912.73
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1196.85
ACD/KOC (pH 7.4): 5539.95
Polar Surface Area: 87 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 291.2±3.0 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-021  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  10.53
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.761E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -23.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1246
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9554  (months      )
   Biowin4 (Primary Survey Model) :   2.8938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5899
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2586
 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):  2.48E-015 Pa (1.86E-017 mm Hg)
  Log Koa (Koawin est  ): 26.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+009 
       Octanol/air (Koa) model:  7.74E+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 = 227.2542 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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    :  1.206E+006
      Log Koc:  6.081 

 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 = 1.597 (BCF = 39.51)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+022  hours   (6.481E+020 days)
    Half-Life from Model Lake : 1.697E+023  hours   (7.07E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       4.55e-008       1.13         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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