ChemSpider 2D Image | (5E)-1-[2-(4-Fluorophenyl)ethyl]-5-(4-isopropylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C22H21FN2O3

(5E)-1-[2-(4-Fluorophenyl)ethyl]-5-(4-isopropylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC22H21FN2O3
  • Average mass380.412 Da
  • Monoisotopic mass380.153625 Da
  • ChemSpider ID1116935

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-[2-(4-Fluorophenyl)ethyl]-5-(4-isopropylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-[2-(4-Fluorophényl)éthyl]-5-(4-isopropylbenzylidène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-1-[2-(4-Fluorophenyl)ethyl]-5-(4-isopropylbenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
(5E)-1-[2-(4-Fluorphenyl)ethyl]-5-(4-isopropylbenzyliden)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[2-(4-fluorophenyl)ethyl]-5-[[4-(1-methylethyl)phenyl]methylene]-, (5E)- [ACD/Index Name]
(5E)-1-[2-(4-fluorophenyl)ethyl]-2-hydroxy-5-[4-(propan-2-yl)benzylidene]pyrimidine-4,6(1H,5H)-dione
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
373375-07-6 [RN]

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

ZINC01165449 [DBID]
ZINC01255478 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.604
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 279.90
    ACD/KOC (pH 5.5): 1959.57
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 171.50
    ACD/KOC (pH 7.4): 1200.69
    Polar Surface Area: 66 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 303.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.2872
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -13.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1342
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8018  (months      )
   Biowin4 (Primary Survey Model) :   3.1753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3372
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  4.72E+005 
   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 =  28.1035 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.567 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    :  1.125E+005
      Log Koc:  5.051 

 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 = 3.041 (BCF = 1098)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+012  hours   (5.161E+010 days)
    Half-Life from Model Lake : 1.351E+013  hours   (5.63E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00563         5.38         1000       
   Water     6.82            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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