ChemSpider 2D Image | 3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione | C21H22N2O3

3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID2171546

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

2,5-Pyrrolidinedione, 3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-(4-ethoxyphenyl)- [ACD/Index Name]
3-(3,4-Dihydro-2(1H)-isochinolinyl)-1-(4-ethoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinoléinyl)-1-(4-éthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
1-(4-ethoxyphenyl)-3-(2-1,2,3,4-tetrahydroisoquinolyl)azolidine-2,5-dione
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-(3,4-Dihydro-1H-isoquinolin-2-yl)-1-(4-ethoxy-phenyl)-pyrrolidine-2,5-dione
354789-28-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-919/14384240 [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: 589.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.1±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 58.61
    ACD/KOC (pH 5.5): 628.22
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.00
    ACD/KOC (pH 7.4): 675.27
    Polar Surface Area: 50 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 278.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-012  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  84.17
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5620
   Biowin2 (Non-Linear Model)     :   0.2035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0370  (months      )
   Biowin4 (Primary Survey Model) :   3.0628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1639
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2075
 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):  1.33E-007 Pa (9.96E-010 mm Hg)
  Log Koa (Koawin est  ): 11.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.6 
       Octanol/air (Koa) model:  0.229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.3675 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8803
      Log Koc:  3.945 

 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 = 0.981 (BCF = 9.572)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.754E+008  hours   (1.147E+007 days)
    Half-Life from Model Lake : 3.004E+009  hours   (1.252E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0232          1.77         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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