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

Molecular FormulaC₂₈H₂₉N₃O₅
Average mass487.547 Da
Monoisotopic mass487.210724 Da
ChemSpider ID2213323

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Names and Synonyms
Database ID(s)

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

1-Benzyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-2,4,6(1H,3H,7H)-trion [German] [ACD/IUPAC Name]

1-Benzyl-5-(3,4-diméthoxyphényl)-8,8-diméthyl-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-2,4,6(1H,3H,7H)-trione [French] [ACD/IUPAC Name]

1-Benzyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-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-(3,4-dimethoxyphenyl)-5,8,9,10-tetrahydro-8,8-dimethyl-1-(phenylmethyl)- [ACD/Index Name]

1-benzyl-5-(3,4-dimethoxyphenyl)-2-hydroxy-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione

1-benzyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-2,4,6-trione

1-benzyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

5-(3,4-dimethoxyphenyl)-8,8-dimethyl-1-benzyl-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quinoline-2,4,6-trione

514201-89-9 [RN]

AC1MGQRD

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

MLS000088692 [DBID]

SMR000072707 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.653
Molar Refractivity:	133.3±0.4 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.59
ACD/LogD (pH 5.5):	3.42
ACD/BCF (pH 5.5):	232.03
ACD/KOC (pH 5.5):	1713.73
ACD/LogD (pH 7.4):	3.41
ACD/BCF (pH 7.4):	230.01
ACD/KOC (pH 7.4):	1698.82
Polar Surface Area:	97 Å²
Polarizability:	52.9±0.5 10^-24cm³
Surface Tension:	61.5±5.0 dyne/cm
Molar Volume:	364.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-018  (Modified Grain method)
    Subcooled liquid VP: 8.71E-015 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):  0.1135
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -18.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.6892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7203  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1838
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6467
 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):  1.16E-012 Pa (8.71E-015 mm Hg)
  Log Koa (Koawin est  ): 21.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+006 
       Octanol/air (Koa) model:  1.85E+009 
   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 =  45.9934 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 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    :  3.46E+004
      Log Koc:  4.539 

 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 = 0.963 (BCF = 9.186)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+017  hours   (9.326E+015 days)
    Half-Life from Model Lake : 2.442E+018  hours   (1.017E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       3.08e-006       5.58         1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

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

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