ChemSpider 2D Image | Methyl {4-[5-(benzylcarbamoyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl]-2-methoxyphenoxy}acetate | C23H25N3O6

Methyl {4-[5-(benzylcarbamoyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl]-2-methoxyphenoxy}acetate

  • Molecular FormulaC23H25N3O6
  • Average mass439.461 Da
  • Monoisotopic mass439.174347 Da
  • ChemSpider ID2253994

More details:

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

{4-[5-(Benzylcarbamoyl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-4-pyrimidinyl]-2-méthoxyphénoxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-methoxy-4-[1,2,3,4-tetrahydro-6-methyl-2-oxo-5-[[(phenylmethyl)amino]carbonyl]-4-pyrimidinyl]phenoxy]-, methyl ester [ACD/Index Name]
Methyl {4-[5-(benzylcarbamoyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl]-2-methoxyphenoxy}acetate [ACD/IUPAC Name]
Methyl-{4-[5-(benzylcarbamoyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl]-2-methoxyphenoxy}acetat [German] [ACD/IUPAC Name]
[4-(5-Benzylcarbamoyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidin-4-yl)-2-methoxy-phenoxy]-acetic acid methyl ester
methyl (4-{5-[(benzylamino)carbonyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl}-2-methoxyphenoxy)acetate
methyl 2-(2-methoxy-4-{6-methyl-2-oxo-5-[N-benzylcarbamoyl](1,3,4-trihydropyrimidin-4-yl)}phenoxy)acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 339.9±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.85
ACD/KOC (pH 5.5): 284.75
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.84
ACD/KOC (pH 7.4): 284.61
Polar Surface Area: 115 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 353.7±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  183.5
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -20.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3146
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2198  (months      )
   Biowin4 (Primary Survey Model) :   3.8072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3165
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0639
 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):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 21.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  4.08E+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 =  94.3085 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.326E+004
      Log Koc:  4.123 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.180 (BCF = 1.513)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.046E+018  hours   (2.519E+017 days)
    Half-Life from Model Lake : 6.596E+019  hours   (2.748E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.24e-009       1.57         1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


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