ChemSpider 2D Image | 4-{[2-(Diethylamino)ethyl]amino}-2-methyl-8-(1-piperidinyl)-5,6-quinolinedione | C21H30N4O2

4-{[2-(Diethylamino)ethyl]amino}-2-methyl-8-(1-piperidinyl)-5,6-quinolinedione

  • Molecular FormulaC21H30N4O2
  • Average mass370.488 Da
  • Monoisotopic mass370.236877 Da
  • ChemSpider ID1716664

More details:

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

4-{[2-(Diethylamino)ethyl]amino}-2-methyl-8-(1-piperidinyl)-5,6-chinolindion [German] [ACD/IUPAC Name]
4-{[2-(Diéthylamino)éthyl]amino}-2-méthyl-8-(1-pipéridinyl)-5,6-quinoléinedione [French] [ACD/IUPAC Name]
4-{[2-(Diethylamino)ethyl]amino}-2-methyl-8-(1-piperidinyl)-5,6-quinolinedione [ACD/IUPAC Name]
5,6-Quinolinedione, 4-[[2-(diethylamino)ethyl]amino]-2-methyl-8-(1-piperidinyl)- [ACD/Index Name]
339160-65-5 [RN]
4-(2-Diethylamino-ethylamino)-2-methyl-8-piperidin-1-yl-quinoline-5,6-dione
4-[2-(diethylamino)ethylamino]-2-methyl-8-piperidin-1-ylquinoline-5,6-dione
4-[2-(diethylamino)ethylamino]-2-methyl-8-piperidino-quinoline-5,6-quinone
4-{[2-(diethylamino)ethyl]amino}-2-methyl-8-(piperidin-1-yl)quinoline-5,6-dione

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

BAS 09669207 [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: 565.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.0±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.22
    Polar Surface Area: 66 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 310.5±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-008 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):  421
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0798e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -18.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1730
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5415  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3980
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1464
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 21.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  2.59E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.1781 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3261
      Log Koc:  3.513 

 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 = 1.149 (BCF = 14.11)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+017  hours   (8.068E+015 days)
    Half-Life from Model Lake : 2.112E+018  hours   (8.802E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.15e-012       1.02         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

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