ChemSpider 2D Image | 6-Bromo-2-{(2E)-2-[(5-methyl-2-furyl)methylene]hydrazino}-4-phenylquinazoline | C20H15BrN4O

6-Bromo-2-{(2E)-2-[(5-methyl-2-furyl)methylene]hydrazino}-4-phenylquinazoline

  • Molecular FormulaC20H15BrN4O
  • Average mass407.263 Da
  • Monoisotopic mass406.042908 Da
  • ChemSpider ID7864350

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxaldehyde, 5-methyl-, 2-(6-bromo-4-phenyl-2-quinazolinyl)hydrazone [ACD/Index Name]
6-Brom-2-{(2E)-2-[(5-methyl-2-furyl)methylen]hydrazino}-4-phenylchinazolin [German] [ACD/IUPAC Name]
6-Bromo-2-{(2E)-2-[(5-methyl-2-furyl)methylene]hydrazino}-4-phenylquinazoline [ACD/IUPAC Name]
6-Bromo-2-{(2E)-2-[(5-méthyl-2-furyl)méthylène]hydrazino}-4-phénylquinazoline [French] [ACD/IUPAC Name]
330561-43-8 [RN]
6-BROMO-2-[(E)-2-[(5-METHYLFURAN-2-YL)METHYLIDENE]HYDRAZIN-1-YL]-4-PHENYLQUINAZOLINE
6-bromo-2-{(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl}-4-phenylquinazoline
6-bromo-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-4-phenylquinazolin-2-amine

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

BAS 00268538 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 573.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.7±32.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 99.32
    ACD/KOC (pH 5.5): 305.05
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 2745.69
    ACD/KOC (pH 7.4): 8433.39
    Polar Surface Area: 63 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 277.4±7.0 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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-011  (Modified Grain method)
    Subcooled liquid VP: 7.2E-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):  0.1824
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6261
   Biowin2 (Non-Linear Model)     :   0.1114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1103  (months      )
   Biowin4 (Primary Survey Model) :   3.0430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2188
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2387
 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):  9.6E-007 Pa (7.2E-009 mm Hg)
  Log Koa (Koawin est  ): 11.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2604 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.536E+006
      Log Koc:  6.404 

 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 = 3.069 (BCF = 1172)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.544E+005  hours   (1.894E+004 days)
    Half-Life from Model Lake : 4.958E+006  hours   (2.066E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0368          1.87         1000       
   Water     9.33            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  22.3            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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