ChemSpider 2D Image | Methyl 2-[({4-[4-(allyloxy)-3-chloro-5-ethoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)amino]benzoate | C25H26ClN3O6

Methyl 2-[({4-[4-(allyloxy)-3-chloro-5-ethoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)amino]benzoate

  • Molecular FormulaC25H26ClN3O6
  • Average mass499.943 Da
  • Monoisotopic mass499.151001 Da
  • ChemSpider ID12557274

More details:

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

2-[({4-[4-(Allyloxy)-3-chloro-5-éthoxyphényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinyl}carbonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-[3-chloro-5-ethoxy-4-(2-propen-1-yloxy)phenyl]-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-[({4-[4-(allyloxy)-3-chloro-5-ethoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-2-[({4-[4-(allyloxy)-3-chlor-5-ethoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)amino]benzoat [German] [ACD/IUPAC Name]
2-{[4-(4-Allyloxy-3-chloro-5-ethoxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carbonyl]-amino}-benzoic acid methyl ester
methyl 2-{[6-(3-chloro-5-ethoxy-4-prop-2-enyloxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin-5-yl]carbonylamino}benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.3±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2963.29
ACD/KOC (pH 5.5): 10633.83
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2960.86
ACD/KOC (pH 7.4): 10625.11
Polar Surface Area: 115 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 389.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-016  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.1533
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.239E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -19.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9753
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8575  (months      )
   Biowin4 (Primary Survey Model) :   3.5497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5530
 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):  3.29E-011 Pa (2.47E-013 mm Hg)
  Log Koa (Koawin est  ): 24.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+004 
       Octanol/air (Koa) model:  3.84E+011 
   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 = 116.3276 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 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    :  7843
      Log Koc:  3.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.609 (BCF = 406.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+018  hours   (1.748E+017 days)
    Half-Life from Model Lake : 4.577E+019  hours   (1.907E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       1.18e-008       1.01         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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