ChemSpider 2D Image | 2-({3-[2-(3,4-Dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}methyl)-1H-isoindole-1,3(2H)-dione | C27H23N3O5

2-({3-[2-(3,4-Dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}methyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC27H23N3O5
  • Average mass469.489 Da
  • Monoisotopic mass469.163757 Da
  • ChemSpider ID917550

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]- [ACD/Index Name]
2-({3-[2-(3,4-Dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydro-2-chinazolinyl}methyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-({3-[2-(3,4-Dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}methyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-({3-[2-(3,4-Diméthoxyphényl)éthyl]-4-oxo-3,4-dihydro-2-quinazolinyl}méthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-({3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}methyl)-1H-isoindole-1,3(2H)-dione
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
2-{3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl}-isoindole-1,3-dione
510724-01-3 [RN]

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

BAS 04894189 [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: 660.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.1±34.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 130.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.88
    ACD/KOC (pH 5.5): 1882.97
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.88
    ACD/KOC (pH 7.4): 1883.00
    Polar Surface Area: 89 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 353.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-017  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.1596
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.296E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -17.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0527
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9163  (months      )
   Biowin4 (Primary Survey Model) :   3.4615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0332
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6544
 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):  3.19E-012 Pa (2.39E-014 mm Hg)
  Log Koa (Koawin est  ): 21.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+005 
       Octanol/air (Koa) model:  1.56E+009 
   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 =  90.3175 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 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    :  4.072E+005
      Log Koc:  5.610 

 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 = 2.768 (BCF = 586.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+016  hours   (4.333E+014 days)
    Half-Life from Model Lake : 1.134E+017  hours   (4.727E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       5.19e-005       2.84         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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