ChemSpider 2D Image | 5-[3-Fluoro-4-(1-pyrrolidinyl)benzylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C15H14FN3O3

5-[3-Fluoro-4-(1-pyrrolidinyl)benzylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID1634932

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[3-fluoro-4-(1-pyrrolidinyl)phenyl]methylene]- [ACD/Index Name]
5-[3-Fluor-4-(1-pyrrolidinyl)benzyliden]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[3-Fluoro-4-(1-pyrrolidinyl)benzylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[3-Fluoro-4-(1-pyrrolidinyl)benzylidène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(3-Fluoro-4-pyrrolidin-1-yl-benzylidene)-pyrimidine-2,4,6-trione
5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
5-[3-fluoro-4-(pyrrolidin-1-yl)benzylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
676584-40-0 [RN]

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

ZINC02832478 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 63.50
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.11
Polar Surface Area: 79 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 214.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  213.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -14.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4121
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8672  (months      )
   Biowin4 (Primary Survey Model) :   3.1356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1479
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0786
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 17.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  2.64E+004 
   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 =  74.6367 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  455.6
      Log Koc:  2.659 

 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 = 0.870 (BCF = 7.415)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.095E+013  hours   (1.706E+012 days)
    Half-Life from Model Lake : 4.467E+014  hours   (1.861E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       3.01e-005       2.72         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr




                    

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