ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-(3-nitrophenyl)-4-quinazolinamine | C21H16N4O3

N-(4-Methoxyphenyl)-2-(3-nitrophenyl)-4-quinazolinamine

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID1177754

More details:

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

4-Quinazolinamine, N-(4-methoxyphenyl)-2-(3-nitrophenyl)- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-(3-nitrophenyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-(3-nitrophenyl)-4-quinazolinamine [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-(3-nitrophényl)-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(4-methoxyphenyl)-2-(3-nitrophenyl)quinazolin-4-amine
(4-Methoxy-phenyl)-[2-(3-nitro-phenyl)-quinazolin-4-yl]-amine
369397-56-8 [RN]

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

MLS000589404 [DBID]
SMR000212834 [DBID]
ZINC04834590 [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: 491.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±28.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1022.30
    ACD/KOC (pH 5.5): 4705.32
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1231.14
    ACD/KOC (pH 7.4): 5666.55
    Polar Surface Area: 93 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 277.2±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-009 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):  0.08361
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -13.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1634
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.1708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4467
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7025
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 18.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  7.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8184 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.19E+004
      Log Koc:  4.857 

 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 = 3.217 (BCF = 1646)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+012  hours   (4.727E+010 days)
    Half-Life from Model Lake : 1.237E+013  hours   (5.156E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       3.99e-006       1.74         1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

    Click to predict properties on the Chemicalize site


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