ChemSpider 2D Image | N-(4-Bromophenyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-7-quinazolinecarboxamide | C21H14BrN3O3

N-(4-Bromophenyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-7-quinazolinecarboxamide

  • Molecular FormulaC21H14BrN3O3
  • Average mass436.258 Da
  • Monoisotopic mass435.021851 Da
  • ChemSpider ID1102250

More details:

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

7-Quinazolinecarboxamide, N-(4-bromophenyl)-1,2,3,4-tetrahydro-2,4-dioxo-3-phenyl- [ACD/Index Name]
N-(4-Bromophenyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-7-quinazolinecarboxamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2,4-dioxo-3-phényl-1,2,3,4-tétrahydro-7-quinazolinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-7-chinazolincarboxamid [German] [ACD/IUPAC Name]
2,4-Dioxo-3-phenyl-1,2,3,4-tetrahydro-quinazoline-7-carboxylic acid (4-bromo-phenyl)-amide
693231-43-5 [RN]
N-(4-bromophenyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide
N-(4-bromophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 759.32
    ACD/KOC (pH 5.5): 4012.43
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 759.25
    ACD/KOC (pH 7.4): 4012.09
    Polar Surface Area: 79 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 275.6±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-016  (Modified Grain method)
    Subcooled liquid VP: 2.38E-013 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):  40.04
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.4076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   3.2751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1998
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5931
 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):  3.17E-011 Pa (2.38E-013 mm Hg)
  Log Koa (Koawin est  ): 17.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+004 
       Octanol/air (Koa) model:  7E+004 
   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 =  90.3790 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  1.2E+004
      Log Koc:  4.079 

 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 = 0.794 (BCF = 6.227)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+014  hours   (6.812E+012 days)
    Half-Life from Model Lake : 1.784E+015  hours   (7.431E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000477        2.58         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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