ChemSpider 2D Image | 3-[(E)-(1H-Indol-3-ylmethylene)amino]-2-(phenoxymethyl)-4(3H)-quinazolinone | C24H18N4O2

3-[(E)-(1H-Indol-3-ylmethylene)amino]-2-(phenoxymethyl)-4(3H)-quinazolinone

  • Molecular FormulaC24H18N4O2
  • Average mass394.425 Da
  • Monoisotopic mass394.142975 Da
  • ChemSpider ID12984036

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-(1H-Indol-3-ylmethylen)amino]-2-(phenoxymethyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[(E)-(1H-Indol-3-ylmethylene)amino]-2-(phenoxymethyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[(E)-(1H-Indol-3-ylméthylène)amino]-2-(phénoxyméthyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-{[(E)-1H-Indol-3-ylmethylene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-[[(1E)-1H-indol-3-ylmethylene]amino]-2-(phenoxymethyl)- [ACD/Index Name]
(E)-3-(((1H-indol-3-yl)methylene)amino)-2-(phenoxymethyl)quinazolin-4(3H)-one
3-((1E)-2-indol-3-yl-1-azavinyl)-2-(phenoxymethyl)-3-hydroquinazolin-4-one
3-[(1H-Indol-3-ylmethylene)-amino]-2-phenoxymethyl-3H-quinazolin-4-one
3-[(E)-(1H-INDOL-3-YLMETHYLIDENE)AMINO]-2-(PHENOXYMETHYL)QUINAZOLIN-4-ONE
3-{[(E)-1H-indol-3-ylmethylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 650.5±61.0 °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: 347.2±33.2 °C
    Index of Refraction: 1.684
    Molar Refractivity: 115.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 485.93
    ACD/KOC (pH 5.5): 2915.09
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 485.93
    ACD/KOC (pH 7.4): 2915.10
    Polar Surface Area: 70 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 304.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-014  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.6381
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.711E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -14.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8198
   Biowin2 (Non-Linear Model)     :   0.8108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1114
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0447
 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):  5.28E-009 Pa (3.96E-011 mm Hg)
  Log Koa (Koawin est  ): 18.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  568 
       Octanol/air (Koa) model:  1.8E+006 
   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 = 246.5708 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.324E+006
      Log Koc:  6.522 

 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 = 2.650 (BCF = 446.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.561E+013  hours   (6.503E+011 days)
    Half-Life from Model Lake : 1.703E+014  hours   (7.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       2.13e-005       1.04         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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