ChemSpider 2D Image | 2-[5-(4-Bromophenyl)-2-furyl]quinazolin-4-ol | C18H11BrN2O2

2-[5-(4-Bromophenyl)-2-furyl]quinazolin-4-ol

  • Molecular FormulaC18H11BrN2O2
  • Average mass367.196 Da
  • Monoisotopic mass366.000397 Da
  • ChemSpider ID2034299

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

2-[5-(4-Bromophenyl)-2-furyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[5-(4-Bromophényl)-2-furyl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-[5-(4-Bromophenyl)-2-furyl]quinazolin-4(3H)-one
2-[5-(4-Bromophenyl)-2-furyl]quinazolin-4-ol
2-[5-(4-Bromphenyl)-2-furyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[5-(4-bromophenyl)-2-furanyl]- [ACD/Index Name]
4(3H)-Quinazolinone, 2-[5-(4-bromophenyl)-2-furanyl]-
4-quinazolinol, 2-[5-(4-bromophenyl)-2-furanyl]-
128373-29-5 [RN]
2-(5-(4-bromophenyl)-2-furyl)quinazolin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03848459 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 534.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.8±32.9 °C
    Index of Refraction: 1.708
    Molar Refractivity: 91.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 875.04
    ACD/KOC (pH 5.5): 4441.22
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 875.07
    ACD/KOC (pH 7.4): 4441.35
    Polar Surface Area: 55 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 234.0±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  0.2784
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -10.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2286
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1167  (months      )
   Biowin4 (Primary Survey Model) :   3.0561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2890
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3960
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  622 
   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 = 102.0467 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.779E+005
      Log Koc:  5.679 

 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 = 3.126 (BCF = 1335)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+009  hours   (5.194E+007 days)
    Half-Life from Model Lake :  1.36E+010  hours   (5.666E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0147          2.52         1000       
   Water     7.06            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  20.2            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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