ChemSpider 2D Image | 5-[2-(Allyloxy)-5-chlorobenzylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C16H15ClN2O4

5-[2-(Allyloxy)-5-chlorobenzylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC16H15ClN2O4
  • Average mass334.754 Da
  • Monoisotopic mass334.072021 Da
  • ChemSpider ID2143473

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[5-chloro-2-(2-propen-1-yloxy)phenyl]methylene]-1,3-dimethyl- [ACD/Index Name]
5-[2-(Allyloxy)-5-chlorbenzyliden]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[2-(Allyloxy)-5-chlorobenzylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[2-(Allyloxy)-5-chlorobenzylidène]-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
328562-55-6 [RN]
5-((2-(ALLYLOXY)-5-CHLOROPHENYL)METHYLENE)-1,3-DIMETHYL-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE
5-[2-(Allyloxy)-5-chlorobenzylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
5-[5-chloro-2-(prop-2-en-1-yloxy)benzylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
5-{[2-(allyloxy)-5-chlorophenyl]methylene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
5-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05033931 [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: 469.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.4±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.45
    ACD/KOC (pH 5.5): 401.43
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.45
    ACD/KOC (pH 7.4): 401.43
    Polar Surface Area: 67 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 249.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-012  (Modified Grain method)
    Subcooled liquid VP: 8.42E-010 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):  32.02
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6532 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -13.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5377
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1947  (months      )
   Biowin4 (Primary Survey Model) :   3.2765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1017
 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):  1.12E-007 Pa (8.42E-010 mm Hg)
  Log Koa (Koawin est  ): 16.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.7 
       Octanol/air (Koa) model:  7.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6607 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  918.3
      Log Koc:  2.963 

 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 = 1.444 (BCF = 27.82)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.236E+012  hours   (9.318E+010 days)
    Half-Life from Model Lake :  2.44E+013  hours   (1.017E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       4.3e-006        3.11         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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