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ChemSpider 2D Image | 5-{5-Chloro-2-[2-(4-methylphenoxy)ethoxy]benzylidene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C22H21ClN2O5

5-{5-Chloro-2-[2-(4-methylphenoxy)ethoxy]benzylidene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID2773042

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-(4-methylphenoxy)ethoxy]phenyl]methylene]-1,3-dimethyl- [ACD/Index Name]
5-{5-Chlor-2-[2-(4-methylphenoxy)ethoxy]benzyliden}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-{5-Chloro-2-[2-(4-methylphenoxy)ethoxy]benzylidene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-{5-Chloro-2-[2-(4-méthylphénoxy)éthoxy]benzylidène}-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
310415-69-1 [RN]
5-({5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-[5-Chloro-2-(2-p-tolyloxy-ethoxy)-benzylidene]-1,3-dimethyl-pyrimidine-2,4,6-trione
5-{5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

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

ZINC04196120 [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: 585.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.7±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 232.35
    ACD/KOC (pH 5.5): 1719.04
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 232.35
    ACD/KOC (pH 7.4): 1719.04
    Polar Surface Area: 76 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 323.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-015  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.5049
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.521E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -16.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6794
   Biowin2 (Non-Linear Model)     :   0.4942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8537  (months      )
   Biowin4 (Primary Survey Model) :   3.1493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0377
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4306
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 20.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  4.32E+007 
   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 =  60.1758 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.133 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    :  1.361E+004
      Log Koc:  4.134 

 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 = 2.549 (BCF = 353.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.249E+014  hours   (2.187E+013 days)
    Half-Life from Model Lake : 5.726E+015  hours   (2.386E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       7.98e-006       3.22         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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