ChemSpider 2D Image | Ethyl 6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C26H33N3O5

Ethyl 6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC26H33N3O5
  • Average mass467.557 Da
  • Monoisotopic mass467.242035 Da
  • ChemSpider ID2256581

More details:

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

5-Pyrimidinecarboxylic acid, 6-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-(2,5-dimethylphenyl)-1,2,3,4-tetrahydro-2-oxo-, ethyl ester [ACD/Index Name]
6-({[2-(3,4-Diméthoxyphényl)éthyl]amino}méthyl)-4-(2,5-diméthylphényl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6-{[2-(3,4-Dimethoxy-phenyl)-ethylamino]-methyl}-4-(2,5-dimethyl-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
ethyl 4-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-6-(2,5-dimethylphenyl)-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
ethyl 6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

A3510/0148695 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.3±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.84
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 7.89
Polar Surface Area: 98 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 406.8±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-014  (Modified Grain method)
    Subcooled liquid VP: 3.4E-011 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):  1.136
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6837 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.262E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -17.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2808
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9898  (months      )
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0243
 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):  4.53E-009 Pa (3.4E-011 mm Hg)
  Log Koa (Koawin est  ): 21.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  662 
       Octanol/air (Koa) model:  4.78E+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 = 181.1910 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.25E+005
      Log Koc:  5.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.011 (BCF = 102.5)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.043E+016  hours   (1.268E+015 days)
    Half-Life from Model Lake :  3.32E+017  hours   (1.383E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       9.62e-009       0.832        1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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