ChemSpider 2D Image | (2E)-3-(3-Methylphenyl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile | C18H13N3O

(2E)-3-(3-Methylphenyl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile

  • Molecular FormulaC18H13N3O
  • Average mass287.315 Da
  • Monoisotopic mass287.105865 Da
  • ChemSpider ID4648740

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-(3-Methylphenyl)-2-(4-oxo-1,4-dihydro-2-chinazolinyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-(3-Methylphenyl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-(3-Méthylphényl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-(3-Methylphenyl)-2-(4-oxo-3,4-dihydroquinazolin-2-yl)acrylonitrile
2-Quinazolineacetonitrile, 1,4-dihydro-α-[(3-methylphenyl)methylene]-4-oxo-, (αE)- [ACD/Index Name]
(2E)-3-(3-methylphenyl)-2-(4-oxo(3-hydroquinazolin-2-yl))prop-2-enenitrile
(2E)-3-(3-methylphenyl)-2-(4-oxo-3,4-dihydroquinazolin-2-yl)prop-2-enenitrile
(E)-2-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-3-m-tolyl-acrylonitrile
(E)-3-(3-methylphenyl)-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile
3-(3-methylphenyl)-2-(4-oxo-3,4-dihydro-2-quinazolinyl)acrylonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02784774 [DBID]
NCGC00098820-01 [DBID]
ZINC03899771 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 493.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.2±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 735.50
    ACD/KOC (pH 5.5): 3921.95
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 735.50
    ACD/KOC (pH 7.4): 3921.96
    Polar Surface Area: 65 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 239.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  11.16
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1153
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6505
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 15.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7122 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.708E+004
      Log Koc:  4.673 

 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 = 1.870 (BCF = 74.08)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+010  hours   (7.832E+008 days)
    Half-Life from Model Lake :  2.05E+011  hours   (8.544E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00091         4.37         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.592           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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