ChemSpider 2D Image | Ethyl 4-(2,5-dimethylphenyl)-6-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C21H30N4O3

Ethyl 4-(2,5-dimethylphenyl)-6-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC21H30N4O3
  • Average mass386.488 Da
  • Monoisotopic mass386.231781 Da
  • ChemSpider ID2245659

More details:

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

4-(2,5-Diméthylphényl)-6-[(4-méthyl-1-pipérazinyl)méthyl]-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2,5-dimethylphenyl)-1,2,3,4-tetrahydro-6-[(4-methyl-1-piperazinyl)methyl]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(2,5-dimethylphenyl)-6-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(2,5-dimethylphenyl)-6-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2,5-Dimethyl-phenyl)-6-(4-methyl-piperazin-1-ylmethyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 6-(2,5-dimethylphenyl)-4-[(4-methylpiperazinyl)methyl]-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate

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

A3444/0146243 [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: 516.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.1±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 67.10
Polar Surface Area: 74 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 337.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-009 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):  132.4
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27698 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 :   7.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -17.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4365
   Biowin2 (Non-Linear Model)     :   0.1556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8260  (months      )
   Biowin4 (Primary Survey Model) :   2.8060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0128
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7257
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 19.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  4.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4788 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.276E+004
      Log Koc:  4.515 

 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 = 0.605 (BCF = 4.03)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+016  hours   (6.784E+014 days)
    Half-Life from Model Lake : 1.776E+017  hours   (7.4E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.68e-010       0.846        1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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