ChemSpider 2D Image | 3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione | C21H22N2O2

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

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID2210237

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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-(2,5-dimethylphenyl)- [ACD/Index Name]
3-(3,4-Dihydro-2(1H)-isochinolinyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinoléinyl)-1-(2,5-diméthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
1-(2,5-dimethylphenyl)-3-(2-1,2,3,4-tetrahydroisoquinolyl)azolidine-2,5-dione
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
3-(3,4-Dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-phenyl)-pyrrolidine-2,5-dione
3-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
511515-43-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41685647 [DBID]
BAS 05590810 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 263.5±22.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 271.71
    ACD/KOC (pH 5.5): 1881.37
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.07
    ACD/KOC (pH 7.4): 2029.26
    Polar Surface Area: 41 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 270.5±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-009 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):  71.6
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5997 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 :   6.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.129E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -8.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5471
   Biowin2 (Non-Linear Model)     :   0.0969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9808  (months      )
   Biowin4 (Primary Survey Model) :   2.8717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2866
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9800
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 10.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9526 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795E+004
      Log Koc:  4.254 

 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 = 1.131 (BCF = 13.52)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+007  hours   (7.23E+005 days)
    Half-Life from Model Lake : 1.893E+008  hours   (7.888E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0418          1.53         1000       
   Water     20.8            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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