ChemSpider 2D Image | N'-[(E)-(4-Bromophenyl)methylene]-2-(4-oxo-3(4H)-quinazolinyl)acetohydrazide | C17H13BrN4O2

N'-[(E)-(4-Bromophenyl)methylene]-2-(4-oxo-3(4H)-quinazolinyl)acetohydrazide

  • Molecular FormulaC17H13BrN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260122

  • Double-bond stereo - Double-bond stereo

More details:

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

3(4H)-Quinazolineacetic acid, 4-oxo-, 2-[(1E)-(4-bromophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Bromophenyl)methylene]-2-(4-oxo-3(4H)-quinazolinyl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Bromophényl)méthylène]-2-(4-oxo-3(4H)-quinazolinyl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Bromophenyl)methylene]-2-(4-oxoquinazolin-3(4H)-yl)acetohydrazide
N'-[(E)-(4-Bromphenyl)methylen]-2-(4-oxo-3(4H)-chinazolinyl)acetohydrazid [German] [ACD/IUPAC Name]
307544-13-4 [RN]
N-[(4-bromophenyl)methylideneamino]-2-(4-oxoquinazolin-3-yl)acetamide
N'-[(E)-(4-bromophenyl)methylidene]-2-(4-oxoquinazolin-3(4H)-yl)acetohydrazide
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-oxoquinazolin-3-yl)acetamide
XLOGGVNHYDPESS-UHFFFAOYSA-N

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 4.21E-010 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):  117.7
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1464.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.321E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6640
   Biowin2 (Non-Linear Model)     :   0.1903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1577  (months      )
   Biowin4 (Primary Survey Model) :   3.3439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0226
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3967
 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):  5.61E-008 Pa (4.21E-010 mm Hg)
  Log Koa (Koawin est  ): 12.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.4 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8620 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.579 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    :  3.534E+004
      Log Koc:  4.548 

 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 = 0.658 (BCF = 4.553)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.472E+009  hours   (1.447E+008 days)
    Half-Life from Model Lake : 3.787E+010  hours   (1.578E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00896         7.16         1000       
   Water     28.8            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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