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ChemSpider 2D Image | 5-{3,5-Dichloro-4-[(4-fluorobenzyl)oxy]benzylidene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C18H11Cl2FN2O3S

5-{3,5-Dichloro-4-[(4-fluorobenzyl)oxy]benzylidene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC18H11Cl2FN2O3S
  • Average mass425.261 Da
  • Monoisotopic mass423.985138 Da
  • ChemSpider ID1456487

More details:






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

4,6(1H,5H)-Pyrimidinedione, 5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylene]dihydro-2-thioxo- [ACD/Index Name]
5-{3,5-Dichlor-4-[(4-fluorbenzyl)oxy]benzyliden}-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-{3,5-Dichloro-4-[(4-fluorobenzyl)oxy]benzylidene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-{3,5-Dichloro-4-[(4-fluorobenzyl)oxy]benzylidène}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
(5E)-5-{3,5-dichloro-4-[(4-fluorobenzyl)oxy]benzylidene}-6-hydroxy-2-sulfanylpyrimidin-4(5H)-one
340304-97-4 [RN]
5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
5-[3,5-Dichloro-4-(4-fluoro-benzyloxy)-benzylidene]-2-thioxo-dihydro-pyrimidine-4,6-dione
5-{3,5-dichloro-4-[(4-fluorobenzyl)oxy]benzylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
c18h11cl2fn2o3s

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

CDS1_001930 [DBID]
ChemDiv1_008330 [DBID]
DivK1c_002970 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 41.94
ACD/KOC (pH 5.5): 309.74
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 9.76
Polar Surface Area: 100 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 269.1±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-016  (Modified Grain method)
    Subcooled liquid VP: 6.18E-013 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):  0.1289
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.566E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0775
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2727  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0750
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5796
 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):  8.24E-011 Pa (6.18E-013 mm Hg)
  Log Koa (Koawin est  ): 16.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+004 
       Octanol/air (Koa) model:  1.32E+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 =  31.1030 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.127 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    :  1.2E+004
      Log Koc:  4.079 

 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 = 3.104 (BCF = 1269)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.041E+010  hours   (1.267E+009 days)
    Half-Life from Model Lake : 3.318E+011  hours   (1.382E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0264          5.06         1000       
   Water     4.04            4.32e+003    1000       
   Soil      78.8            8.64e+003    1000       
   Sediment  17.2            3.89e+004    0          
     Persistence Time: 6.44e+003 hr




                    

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