ChemSpider 2D Image | 2-(3-Isobutyl-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-isoindole-1,3-dione | C21H19N3O3

2-(3-Isobutyl-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-isoindole-1,3-dione

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID895382

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[3,4-dihydro-3-(2-methylpropyl)-4-oxo-2-quinazolinyl]methyl]- [ACD/Index Name]
2-(3-Isobutyl-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-isoindole-1,3-dione
2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-chinazolinyl)methyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-quinazolinyl)méthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(3-Isobutyl-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-isoindole-1,3(2H)-dione
2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
2-{[3-(2-methylpropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}-1H-isoindole-1,3(2H)-dione
333437-61-9 [RN]
AC1LKG2E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/14760065 [DBID]
BAS 01817109 [DBID]
BIM-0010422.P001 [DBID]
CBMicro_010261 [DBID]
MLS000109758 [DBID]
SMR000105697 [DBID]
ZINC00715829 [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: 536.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±30.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.38
    ACD/KOC (pH 5.5): 1022.09
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.39
    ACD/KOC (pH 7.4): 1022.14
    Polar Surface Area: 70 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 272.9±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-014  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  1.802
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -13.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.6383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1217
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7682
 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):  3.72E-009 Pa (2.79E-011 mm Hg)
  Log Koa (Koawin est  ): 17.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  806 
       Octanol/air (Koa) model:  9.08E+004 
   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 =  44.0092 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 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    :  5.581E+004
      Log Koc:  4.747 

 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 = 2.426 (BCF = 266.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+012  hours   (6.11E+010 days)
    Half-Life from Model Lake :   1.6E+013  hours   (6.666E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000321        5.83         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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