ChemSpider 2D Image | 2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 2-(4-fluorophenyl)-4-quinolinecarboxylate | C24H19FN4O5

2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 2-(4-fluorophenyl)-4-quinolinecarboxylate

  • Molecular FormulaC24H19FN4O5
  • Average mass462.430 Da
  • Monoisotopic mass462.133942 Da
  • ChemSpider ID4166349

More details:

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

2-(4-Fluorophényl)-4-quinoléinecarboxylate de 2-(6-amino-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 2-(4-fluorophenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl-2-(4-fluorphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-fluorophenyl)-, 2-(6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.8±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.82
ACD/KOC (pH 5.5): 346.65
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.83
ACD/KOC (pH 7.4): 346.83
Polar Surface Area: 123 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 328.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-016  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  7.439
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -19.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0522
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9125  (months      )
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1987
 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):  3.31E-011 Pa (2.48E-013 mm Hg)
  Log Koa (Koawin est  ): 22.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+004 
       Octanol/air (Koa) model:  5.2E+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 =  42.2693 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.037 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.341E+004
      Log Koc:  4.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.304 (BCF = 20.15)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+018  hours   (1.14E+017 days)
    Half-Life from Model Lake : 2.986E+019  hours   (1.244E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.12e-008       5.85         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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