ChemSpider 2D Image | 5-[4-(Diethylamino)phenyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione | C21H24N4O3

5-[4-(Diethylamino)phenyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione

  • Molecular FormulaC21H24N4O3
  • Average mass380.440 Da
  • Monoisotopic mass380.184845 Da
  • ChemSpider ID2894605

More details:

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

5-[4-(Diethylamino)phenyl]-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-2,4,6(1H,3H,7H)-trion [German] [ACD/IUPAC Name]
5-[4-(Diéthylamino)phényl]-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-2,4,6(1H,3H,7H)-trione [French] [ACD/IUPAC Name]
5-[4-(Diethylamino)phenyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione, 5-[4-(diethylamino)phenyl]-5,8,9,10-tetrahydro- [ACD/Index Name]
325701-39-1 [RN]
5-(4-(diethylamino)phenyl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,5H)-trione
5-(4-Diethylamino-phenyl)-5,8,9,10-tetrahydro-1H,7H-pyrimido[4,5-b]quinoline-2,4,6-trione
5-[4-(diethylamino)phenyl]-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quinoline-2,4,6-trione
5-[4-(diethylamino)phenyl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

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

EU-0080436 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 5.10
ACD/KOC (pH 5.5): 64.31
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.47
ACD/KOC (pH 7.4): 409.50
Polar Surface Area: 91 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 285.1±5.0 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-012 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):  58.92
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.065 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -15.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5765
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   2.9634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1716
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3837
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 17.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  5.24E+004 
   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 = 338.4210 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.756 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  1406
      Log Koc:  3.148 

 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 = 0.956 (BCF = 9.031)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.049E+013  hours   (2.937E+012 days)
    Half-Life from Model Lake :  7.69E+014  hours   (3.204E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.000105        0.539        1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0967          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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