ChemSpider 2D Image | 4-[4-(Allyloxy)-3-chloro-5-ethoxyphenyl]-6-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C23H24ClN3O4

4-[4-(Allyloxy)-3-chloro-5-ethoxyphenyl]-6-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC23H24ClN3O4
  • Average mass441.907 Da
  • Monoisotopic mass441.145538 Da
  • ChemSpider ID2212495

More details:

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

4-[4-(Allyloxy)-3-chlor-5-ethoxyphenyl]-6-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-chloro-5-ethoxyphenyl]-6-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-chloro-5-éthoxyphényl]-6-méthyl-2-oxo-N-phényl-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 4-[3-chloro-5-ethoxy-4-(2-propen-1-yloxy)phenyl]-1,2,3,4-tetrahydro-6-methyl-2-oxo-N-phenyl- [ACD/Index Name]
[6-(3-chloro-5-ethoxy-4-prop-2-enyloxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N-benzamide
4-(4-Allyloxy-3-chloro-5-ethoxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid phenylamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.58
ACD/KOC (pH 5.5): 2735.28
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.29
ACD/KOC (pH 7.4): 2733.50
Polar Surface Area: 89 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 351.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-015  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  1.226
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -17.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9568
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8675  (months      )
   Biowin4 (Primary Survey Model) :   3.4094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5225
 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):  6.76E-010 Pa (5.07E-012 mm Hg)
  Log Koa (Koawin est  ): 21.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E+003 
       Octanol/air (Koa) model:  5.81E+008 
   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 = 145.0629 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 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    :  3.324E+004
      Log Koc:  4.522 

 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 = 2.127 (BCF = 134)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+016  hours   (1.06E+015 days)
    Half-Life from Model Lake : 2.774E+017  hours   (1.156E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       8.09e-008       1.14         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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