ChemSpider 2D Image | 3-(4-Methoxy-phenyl)-2-[2-(2-methyl-1H-indol-3-yl)-vinyl]-3H-quinazolin-4-one | C26H21N3O2

3-(4-Methoxy-phenyl)-2-[2-(2-methyl-1H-indol-3-yl)-vinyl]-3H-quinazolin-4-one

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID4493531
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-3-(4-methoxyphenyl)-2-(2-(2-methyl-1H-indol-3-yl)vinyl)quinazolin-4(3H)-one
3-(4-Methoxyphenyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)vinyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)vinyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-2-[(E)-2-(2-méthyl-1H-indol-3-yl)vinyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)vinyl]quinazolin-4(3H)-one
3-(4-Methoxy-phenyl)-2-[2-(2-methyl-1H-indol-3-yl)-vinyl]-3H-quinazolin-4-one
4(3H)-Quinazolinone, 3-(4-methoxyphenyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]- [ACD/Index Name]
3-(4-methoxyphenyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4(3H)-one
3-(4-methoxyphenyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
300835-93-2 [RN]

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

BAS 00604918 [DBID]
NCGC00098796-01 [DBID]
ZINC04725817 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 650.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.4±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1831.16
ACD/KOC (pH 5.5): 7533.54
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1831.99
ACD/KOC (pH 7.4): 7536.97
Polar Surface Area: 58 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 330.5±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-014  (Modified Grain method)
    Subcooled liquid VP: 2.17E-011 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):  0.008437
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9503
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.4739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0254
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2973
 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):  2.89E-009 Pa (2.17E-011 mm Hg)
  Log Koa (Koawin est  ): 19.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  1.46E+007 
   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 = 269.7337 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 277.3337 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.551 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.768 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8.624E+005
      Log Koc:  5.936 

 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 = 4.271 (BCF = 1.867e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.932E+011  hours   (4.138E+010 days)
    Half-Life from Model Lake : 1.083E+013  hours   (4.514E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.00021         0.918        1000       
   Water     1.64            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.77e+003 hr




                    

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