ChemSpider 2D Image | 6-Piperidin-1-yl-2-m-tolyl-benzo[de]isoquinoline-1,3-dione | C24H22N2O2

6-Piperidin-1-yl-2-m-tolyl-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC24H22N2O2
  • Average mass370.444 Da
  • Monoisotopic mass370.168121 Da
  • ChemSpider ID939110

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(3-methylphenyl)-6-(1-piperidinyl)- [ACD/Index Name]
2-(3-Methylphenyl)-6-(1-piperidinyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Méthylphényl)-6-(1-pipéridinyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Methylphenyl)-6-(1-piperidinyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-methylphenyl)-6-(piperidin-1-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
6-Piperidin-1-yl-2-m-tolyl-benzo[de]isoquinoline-1,3-dione
138806-06-1 [RN]
2-(3-methylphenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

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

BAS 00429846 [DBID]
BIM-0023083.P001 [DBID]
CBMicro_023327 [DBID]
ZINC00826818 [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: 618.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 289.4±23.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1251.93
    ACD/KOC (pH 5.5): 5660.11
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1313.68
    ACD/KOC (pH 7.4): 5939.30
    Polar Surface Area: 41 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 289.4±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.02945
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.003E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4206
   Biowin2 (Non-Linear Model)     :   0.0199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0509  (months      )
   Biowin4 (Primary Survey Model) :   2.9567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2607
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0695
 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):  6.45E-009 Pa (4.84E-011 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  465 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2565 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 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    :  2.85E+004
      Log Koc:  4.455 

 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 = 2.987 (BCF = 969.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+007  hours   (5.049E+005 days)
    Half-Life from Model Lake : 1.322E+008  hours   (5.508E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.036           1.71         1000       
   Water     10              1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  19.2            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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