2-(2-{2,8-Dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione

Molecular FormulaC₂₈H₂₇N₃O₃
Average mass453.532 Da
Monoisotopic mass453.205231 Da
ChemSpider ID2166885

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Names and Synonyms
Database ID(s)

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[3,4-dihydro-2,8-dimethyl-4-[(2-methylphenyl)amino]-1(2H)-quinolinyl]-2-oxoethyl]- [ACD/Index Name]

2-(2-{2,8-Dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydro-1(2H)-chinolinyl}-2-oxoethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]

2-(2-{2,8-Diméthyl-4-[(2-méthylphényl)amino]-3,4-dihydro-1(2H)-quinoléinyl}-2-oxoéthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]

2-(2-{2,8-Dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]

2-(2-{2,8-dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydroquinolin-1(2H)-yl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione

2-[2-(2,8-Dimethyl-4-o-tolylamino-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione

2-[2-[2,8-dimethyl-4-(2-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-{2-[2,8-dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

356085-38-6 [RN]

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

ChemDiv3_002347 [DBID]

EU-0007817 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	691.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	101.3±3.0 kJ/mol
Flash Point:	371.9±31.5 °C
Index of Refraction:	1.657
Molar Refractivity:	130.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.76
ACD/LogD (pH 5.5):	4.74
ACD/BCF (pH 5.5):	2367.10
ACD/KOC (pH 5.5):	9037.75
ACD/LogD (pH 7.4):	4.75
ACD/BCF (pH 7.4):	2382.30
ACD/KOC (pH 7.4):	9095.77
Polar Surface Area:	70 Å²
Polarizability:	51.7±0.5 10^-24cm³
Surface Tension:	57.9±3.0 dyne/cm
Molar Volume:	354.7±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-016  (Modified Grain method)
    Subcooled liquid VP: 1.96E-013 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):  0.2203
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.928E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -14.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6174
   Biowin2 (Non-Linear Model)     :   0.1835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8580  (months      )
   Biowin4 (Primary Survey Model) :   3.1534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4227
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9039
 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):  2.61E-011 Pa (1.96E-013 mm Hg)
  Log Koa (Koawin est  ): 19.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  3.79E+006 
   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 = 123.0576 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 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    :  9.184E+004
      Log Koc:  4.963 

 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 = 2.733 (BCF = 541)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.734E+013  hours   (1.139E+012 days)
    Half-Life from Model Lake : 2.983E+014  hours   (1.243E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00205         2.09         1000       
   Water     7.92            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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2-(2-{2,8-Dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione

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