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Search term: MF = 'C_{20}H_{18}N_{2}O_{3}'
ChemSpider 2D Image | 2-[3-(3,4-Dihydro-2H-quinolin-1-yl)-3-oxo-propyl]-isoindole-1,3-dione | C20H18N2O3

2-[3-(3,4-Dihydro-2H-quinolin-1-yl)-3-oxo-propyl]-isoindole-1,3-dione

  • Molecular FormulaC20H18N2O3
  • Average mass334.368 Da
  • Monoisotopic mass334.131744 Da
  • ChemSpider ID620777

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[3-(3,4-dihydro-1(2H)-quinolinyl)-3-oxopropyl]- [ACD/Index Name]
2-[3-(3,4-Dihydro-1(2H)-chinolinyl)-3-oxopropyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[3-(3,4-Dihydro-1(2H)-quinoléinyl)-3-oxopropyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-(3,4-Dihydro-1(2H)-quinolinyl)-3-oxopropyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-(3,4-Dihydro-2H-quinolin-1-yl)-3-oxo-propyl]-isoindole-1,3-dione
2-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-1H-isoindole-1,3(2H)-dione
2-(3-oxo-3-(1,2,3,4-tetrahydroquinolyl)propyl)benzo[c]azoline-1,3-dione
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-keto-propyl]isoindoline-1,3-quinone
2-[3-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-3-OXOPROPYL]ISOINDOLE-1,3-DIONE
361992-42-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02232834 [DBID]
ChemDiv1_006319 [DBID]
EU-0074105 [DBID]
MLS000055404 [DBID]
SMR000066098 [DBID]
ZINC00103748 [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: 587.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 282.7±20.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 91.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.07
    ACD/KOC (pH 5.5): 899.93
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.08
    ACD/KOC (pH 7.4): 899.96
    Polar Surface Area: 58 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 253.7±3.0 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.28E-010 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):  20.26
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -11.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.8219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0077
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8051
 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):  4.37E-008 Pa (3.28E-010 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.6 
       Octanol/air (Koa) model:  191 
   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 =  53.9448 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.379 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    :  716.1
      Log Koc:  2.855 

 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 = 1.626 (BCF = 42.23)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+010  hours   (1.352E+009 days)
    Half-Life from Model Lake : 3.539E+011  hours   (1.475E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00113         4.76         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.305           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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