ChemSpider 2D Image | (2Z)-3-(3-Bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile | C18H12BrN3O3

(2Z)-3-(3-Bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile

  • Molecular FormulaC18H12BrN3O3
  • Average mass398.210 Da
  • Monoisotopic mass397.006195 Da
  • ChemSpider ID12277504

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(3-Brom-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-1,4-dihydro-2-chinazolinyl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-(3-Bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-3-(3-Bromo-4-hydroxy-5-méthoxyphényl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-3-(3-Bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3,4-dihydroquinazolin-2-yl)acrylonitrile
2-Quinazolineacetonitrile, α-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-3,4-dihydro-4-oxo-, (αZ)- [ACD/Index Name]
(2Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo(3-hydroquinazolin-2-yl))prop-2-enenitrile
(2Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3,4-dihydroquinazolin-2-yl)prop-2-enenitrile
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-hydroxyquinazolin-2-yl)acrylonitrile
620584-49-8 [RN]

    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: 1.677
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.31
    ACD/KOC (pH 5.5): 1896.65
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 170.96
    ACD/KOC (pH 7.4): 1213.01
    Polar Surface Area: 95 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 255.7±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-016  (Modified Grain method)
    Subcooled liquid VP: 9.19E-014 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):  2.323
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1600.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -17.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2125
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0448  (months      )
   Biowin4 (Primary Survey Model) :   3.3767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2079
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1987
 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):  1.23E-011 Pa (9.19E-014 mm Hg)
  Log Koa (Koawin est  ): 20.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+005 
       Octanol/air (Koa) model:  1.17E+008 
   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 =  24.7541 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  2.136E+004
      Log Koc:  4.330 

 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 = 1.884 (BCF = 76.59)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.986E+015  hours   (4.161E+014 days)
    Half-Life from Model Lake : 1.089E+017  hours   (4.539E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.16e-005       9.98         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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