ChemSpider 2D Image | 2-[(E)-2-(2-Methyl-1H-indol-3-yl)vinyl]-3-(4-nitrophenyl)-4(3H)-quinazolinone | C25H18N4O3

2-[(E)-2-(2-Methyl-1H-indol-3-yl)vinyl]-3-(4-nitrophenyl)-4(3H)-quinazolinone

  • Molecular FormulaC25H18N4O3
  • Average mass422.435 Da
  • Monoisotopic mass422.137878 Da
  • ChemSpider ID4503042

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-2-(2-Methyl-1H-indol-3-yl)vinyl]-3-(4-nitrophenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(E)-2-(2-Methyl-1H-indol-3-yl)vinyl]-3-(4-nitrophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-[(E)-2-(2-Méthyl-1H-indol-3-yl)vinyl]-3-(4-nitrophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(E)-2-(2-Methyl-1H-indol-3-yl)vinyl]-3-(4-nitrophenyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)- [ACD/Index Name]
1164472-70-1 [RN]
2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4(3H)-one
2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
2-[(E)-2-(2-methyl-1H-indol-3-yl)vinyl]-3-(4-nitrophenyl)quinazolin-4-one
2-[2-(2-Methyl-1H-indol-3-yl)-vinyl]-3-(4-nitro-phenyl)-3H-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13328028 [DBID]
BIM-0039984.P001 [DBID]
MLS000571785 [DBID]
SMR000193797 [DBID]
ZINC08431832 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 689.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 370.5±34.3 °C
    Index of Refraction: 1.700
    Molar Refractivity: 121.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2035.12
    ACD/KOC (pH 5.5): 8126.11
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2035.18
    ACD/KOC (pH 7.4): 8126.32
    Polar Surface Area: 94 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 314.1±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-015  (Modified Grain method)
    Subcooled liquid VP: 3.1E-012 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):  0.004652
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -14.490  (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)         :   0.5062
   Biowin2 (Non-Linear Model)     :   0.0971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9670  (months      )
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4531
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6098
 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):  4.13E-010 Pa (3.1E-012 mm Hg)
  Log Koa (Koawin est  ): 20.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E+003 
       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 = 259.2067 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.8067 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.710 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.864 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    :  1.397E+006
      Log Koc:  6.145 

 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 = 4.069 (BCF = 1.171e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+013  hours   (6.331E+011 days)
    Half-Life from Model Lake : 1.658E+014  hours   (6.906E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.000114        0.954        1000       
   Water     2.01            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 5.49e+003 hr

    Click to predict properties on the Chemicalize site


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