ChemSpider 2D Image | N-benzyl-2-(4-nitrophenyl)quinazolin-4-amine | C21H16N4O2

N-benzyl-2-(4-nitrophenyl)quinazolin-4-amine

  • Molecular FormulaC21H16N4O2
  • Average mass356.377 Da
  • Monoisotopic mass356.127319 Da
  • ChemSpider ID1003553

More details:

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

4-Quinazolinamine, 2-(4-nitrophenyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-(4-nitrophenyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
N-Benzyl-2-(4-nitrophényl)-4-quinazolinamine [French] [ACD/IUPAC Name]
N-benzyl-2-(4-nitrophenyl)quinazolin-4-amine
[2-(4-nitrophenyl)quinazolin-4-yl]benzylamine
384377-25-7 [RN]
AGN-PC-0K1RG4
Benzyl-[2-(4-nitro-phenyl)-quinazolin-4-yl]-amine
CHEMBL1459898
N-benzyl-2-(4-nitrophenyl)-4-quinazolinamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_009596 [DBID]
MLS000575043 [DBID]
SMR000196276 [DBID]
ZINC00949097 [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: 491.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.7±26.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1184.72
    ACD/KOC (pH 5.5): 5303.96
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1358.15
    ACD/KOC (pH 7.4): 6080.39
    Polar Surface Area: 84 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 267.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-020  (Modified Grain method)
    Subcooled liquid VP: 1.02E-016 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):  37.49
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.332E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -22.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4717
   Biowin2 (Non-Linear Model)     :   0.1021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4669
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9092
 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):  1.36E-014 Pa (1.02E-016 mm Hg)
  Log Koa (Koawin est  ): 24.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+008 
       Octanol/air (Koa) model:  1.39E+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 =  27.5947 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.651 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    :  5.994E+005
      Log Koc:  5.778 

 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 = 1.260 (BCF = 18.18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.379E+020  hours   (3.075E+019 days)
    Half-Life from Model Lake :  8.05E+021  hours   (3.354E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       2.51e-007       9.3          1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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