ChemSpider 2D Image | (5E)-1-(3-Fluorophenyl)-5-(2-isopropoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C20H17FN2O3S

(5E)-1-(3-Fluorophenyl)-5-(2-isopropoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID867558
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-1-(3-Fluorophenyl)-5-(2-isopropoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
(5E)-1-(3-Fluorophényl)-5-(2-isopropoxybenzylidène)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
(5E)-1-(3-Fluorophenyl)-5-(2-isopropoxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
(5E)-1-(3-Fluorphenyl)-5-(2-isopropoxybenzyliden)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione, 1-(3-fluorophenyl)dihydro-5-[[2-(1-methylethoxy)phenyl]methylene]-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-1-(3-fluorophenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
(5E)-1-(3-fluorophenyl)-5-[2-(propan-2-yloxy)benzylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
1-(3-Fluorophenyl)-5-(2-isopropoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
1-(3-fluorophenyl)-5-(2-isopropoxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
1-(3-Fluoro-phenyl)-5-(2-isopropoxy-benzylidene)-2-thioxo-dihydro-pyrimidine-4,6-dione
More...

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

AH-487/41185412 [DBID]
ZINC00661189 [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: 1.658
Molar Refractivity: 102.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 15.48
ACD/KOC (pH 5.5): 180.46
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.71
Polar Surface Area: 91 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 279.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.5767
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3067
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7762  (months      )
   Biowin4 (Primary Survey Model) :   3.7945  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0564
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2836
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 13.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  21.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0842 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 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    :  2090
      Log Koc:  3.320 

 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 = 2.745 (BCF = 556.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+008  hours   (5.883E+006 days)
    Half-Life from Model Lake :  1.54E+009  hours   (6.418E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0635          3.07         1000       
   Water     11.2            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  10.3            1.3e+004     0          
     Persistence Time: 1.95e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement