ChemSpider 2D Image | 5-[(6-Fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)methylene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C17H18FN3O3

5-[(6-Fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)methylene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC17H18FN3O3
  • Average mass331.341 Da
  • Monoisotopic mass331.133209 Da
  • ChemSpider ID2198109

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(6-fluoro-3,4-dihydro-2-methyl-1(2H)-quinolinyl)methylene]-1,3-dimethyl- [ACD/Index Name]
5-[(6-Fluor-2-methyl-3,4-dihydro-1(2H)-chinolinyl)methylen]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[(6-Fluoro-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)méthylène]-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[(6-Fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)methylene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(6-Fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-ylmethylene)-1,3-dimethyl-pyrimidine-2,4,6-trione
5-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.7±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.76
ACD/KOC (pH 5.5): 164.48
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.76
ACD/KOC (pH 7.4): 164.48
Polar Surface Area: 61 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 242.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  86.28
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1480.6 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 :   6.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.865E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3845
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2121  (months      )
   Biowin4 (Primary Survey Model) :   3.0817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2632
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9722
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  1.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.9359 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.636500 E-17 cm3/molecule-sec
      Half-Life =     0.700 Days (at 7E11 mol/cm3)
      Half-Life =     16.807 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1791
      Log Koc:  3.253 

 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 = 1.075 (BCF = 11.87)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+012  hours   (7.082E+010 days)
    Half-Life from Model Lake : 1.854E+013  hours   (7.726E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.86e-006       1.34         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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