(5Z)-1-(4-Fluorobenzyl)-5-({[2-(3-pyridinyl)-1-piperidinyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

Molecular FormulaC₂₂H₂₂FN₅O₃
Average mass423.440 Da
Monoisotopic mass423.170654 Da
ChemSpider ID17477359

- Double-bond stereo

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Names and Synonyms

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

(5Z)-1-(4-Fluorbenzyl)-5-({[2-(3-pyridinyl)-1-piperidinyl]amino}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

(5Z)-1-(4-Fluorobenzyl)-5-({[2-(3-pyridinyl)-1-piperidinyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

(5Z)-1-(4-Fluorobenzyl)-5-({[2-(3-pyridinyl)-1-pipéridinyl]amino}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

(5Z)-1-(4-Fluorobenzyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylene)pyrimidine-2,4,6(1H,3H,5H)-trione

(5Z)-3-(4-Fluorobenzyl)-6-hydroxy-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylene)pyrimidine-2,4(3H,5H)-dione

2,4(3H,5H)-pyrimidinedione, 3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[[[2-(3-pyridinyl)-1-piperidinyl]amino]methylene]-, (5Z)-

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[(4-fluorophenyl)methyl]-5-[[[2-(3-pyridinyl)-1-piperidinyl]amino]methylene]-, (5Z)- [ACD/Index Name]

(5Z)-1-[(4-fluorophenyl)methyl]-5-[[(2-pyridin-3-ylpiperidin-1-yl)amino]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-3-(4-fluorobenzyl)-6-hydroxy-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione

488732-44-1 [RN]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.659
Molar Refractivity:	111.3±0.4 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	0.96
ACD/LogD (pH 5.5):	1.13
ACD/BCF (pH 5.5):	3.60
ACD/KOC (pH 5.5):	71.61
ACD/LogD (pH 7.4):	0.86
ACD/BCF (pH 7.4):	1.92
ACD/KOC (pH 7.4):	38.28
Polar Surface Area:	95 Å²
Polarizability:	44.1±0.5 10^-24cm³
Surface Tension:	68.7±5.0 dyne/cm
Molar Volume:	301.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-017  (Modified Grain method)
    Subcooled liquid VP: 2.23E-014 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):  5079
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.261e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -21.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4186
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8513
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1859
 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):  2.97E-012 Pa (2.23E-014 mm Hg)
  Log Koa (Koawin est  ): 22.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+006 
       Octanol/air (Koa) model:  1.96E+010 
   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 = 116.1848 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 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    :  3.723E+005
      Log Koc:  5.571 

 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 = 0.142 (BCF = 1.388)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.204E+020  hours   (1.335E+019 days)
    Half-Life from Model Lake : 3.496E+021  hours   (1.456E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.06e-009       2.18         1000       
   Water     45.8            4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.74e+003 hr

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(5Z)-1-(4-Fluorobenzyl)-5-({[2-(3-pyridinyl)-1-piperidinyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

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