ChemSpider 2D Image | (5E)-1-Allyl-5-{1-[(4-fluorobenzyl)amino]propylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C17H18FN3O3

(5E)-1-Allyl-5-{1-[(4-fluorobenzyl)amino]propylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC17H18FN3O3
  • Average mass331.341 Da
  • Monoisotopic mass331.133209 Da
  • ChemSpider ID21343705
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-1-Allyl-5-{1-[(4-fluorbenzyl)amino]propyliden}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-Allyl-5-{1-[(4-fluorobenzyl)amino]propylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-Allyl-5-{1-[(4-fluorobenzyl)amino]propylidène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[1-[[(4-fluorophenyl)methyl]amino]propylidene]-1-(2-propen-1-yl)-, (5E)- [ACD/Index Name]
(5E)-5-[1-[(4-fluorophenyl)methylamino]propylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
(5E)-5-{1-[(4-fluorobenzyl)amino]propylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
577787-85-0 [RN]
C17H18FN3O3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.1±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.32
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 262.4±7.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  296.1
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  633.39 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 :   1.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -14.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0664
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3762
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 15.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  1.55E+003 
   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 = 130.1325 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  1.048E+004
      Log Koc:  4.021 

 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 = 0.592 (BCF = 3.906)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.761E+012  hours   (2.4E+011 days)
    Half-Life from Model Lake : 6.285E+013  hours   (2.619E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000135        1.69         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr




                    

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