ChemSpider 2D Image | 5-{4-[Benzyl(ethyl)amino]phenyl}-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione | C26H26N4O3

5-{4-[Benzyl(ethyl)amino]phenyl}-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione

  • Molecular FormulaC26H26N4O3
  • Average mass442.510 Da
  • Monoisotopic mass442.200500 Da
  • ChemSpider ID2400684

More details:

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

5-{4-[Benzyl(ethyl)amino]phenyl}-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-2,4,6(1H,3H,7H)-trion [German] [ACD/IUPAC Name]
5-{4-[Benzyl(éthyl)amino]phényl}-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-2,4,6(1H,3H,7H)-trione [French] [ACD/IUPAC Name]
5-{4-[Benzyl(ethyl)amino]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-[ethyl(phenylmethyl)amino]phenyl]-5,8,9,10-tetrahydro- [ACD/Index Name]
325701-41-5 [RN]
5-[4-(Benzyl-ethyl-amino)-phenyl]-5,8,9,10-tetrahydro-1H,7H-pyrimido[4,5-b]quinoline-2,4,6-trione
5-[4-[benzyl(ethyl)amino]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

BAS 03771973 [DBID]
TimTec1_006886 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 217.09
ACD/KOC (pH 5.5): 1543.29
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.82
ACD/KOC (pH 7.4): 1854.11
Polar Surface Area: 91 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 327.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-018  (Modified Grain method)
    Subcooled liquid VP: 2.19E-014 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):  3.992
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2514 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 :   9.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -16.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.0784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9156  (months      )
   Biowin4 (Primary Survey Model) :   2.8787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4206
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5964
 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):  2.92E-012 Pa (2.19E-014 mm Hg)
  Log Koa (Koawin est  ): 19.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+006 
       Octanol/air (Koa) model:  7.14E+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 = 343.0988 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.446 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    :  3.066E+004
      Log Koc:  4.487 

 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 = 1.662 (BCF = 45.88)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+015  hours   (5.194E+013 days)
    Half-Life from Model Lake :  1.36E+016  hours   (5.666E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.00051         0.534        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.313           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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