5-{1-[3-(Dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinolinylidene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

Molecular FormulaC₂₆H₃₂N₄O₃
Average mass448.557 Da
Monoisotopic mass448.247437 Da
ChemSpider ID1601375

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Names and Synonyms

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[1-[3-(dimethylamino)propyl]-5,6,7,8-tetrahydro-2-phenyl-4(1H)-quinolinylidene]-1,3-dimethyl- [ACD/Index Name]

5-{1-[3-(Dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-chinolinyliden}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

5-{1-[3-(Diméthylamino)propyl]-2-phényl-5,6,7,8-tétrahydro-4(1H)-quinoléinylidène}-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

5-{1-[3-(Dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinolinylidene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

5-{1-[3-(dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydroquinolin-4(1H)-ylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

5-(1-(3-(dimethylamino)propyl)-2-phenyl-5,6,7,8-tetrahydroquinolin-4(1H)-ylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

5-[1-(3-Dimethylamino-propyl)-2-phenyl-5,6,7,8-tetrahydro-1H-quinolin-4-ylidene]-1,3-dimethyl-pyrimidine-2,4,6-trione

5-[1-[3-(dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydroquinolin-4-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-{1-[3-(dimethylamino)propyl]-2-phenyl(4-1,5,6,7,8-pentahydroquinolylidene)}-1,3-dimethyl-1,3-dihydropyrimidine-2,4,6-trione

5-{1-[3-(dimethylamino)propyl]-2-phenyl-1,4,5,6,7,8-hexahydroquinolin-4-ylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione

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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:	539.9±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	81.7±3.0 kJ/mol
Flash Point:	207.9±25.2 °C
Index of Refraction:	1.638
Molar Refractivity:	127.7±0.4 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.25
ACD/LogD (pH 5.5):	-0.88
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.34
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.08
Polar Surface Area:	64 Å²
Polarizability:	50.6±0.5 10^-24cm³
Surface Tension:	58.3±5.0 dyne/cm
Molar Volume:	355.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-016  (Modified Grain method)
    Subcooled liquid VP: 4.69E-013 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):  0.5229
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.763E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -18.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2516
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7203  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6295  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5159
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3665
 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):  6.25E-011 Pa (4.69E-013 mm Hg)
  Log Koa (Koawin est  ): 22.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+004 
       Octanol/air (Koa) model:  4.34E+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 = 230.2881 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 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    :  3.092E+005
      Log Koc:  5.490 

 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 = 2.423 (BCF = 264.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.799E+016  hours   (3.25E+015 days)
    Half-Life from Model Lake : 8.508E+017  hours   (3.545E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.13e-007       0.859        1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

Click to predict properties on the Chemicalize site

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5-{1-[3-(Dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinolinylidene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

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