ChemSpider 2D Image | 2-Phenoxyethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H25N3O4

2-Phenoxyethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID2124528

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

2-Phenoxyethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Phenoxyethyl-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-[4-(Diméthylamino)phényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[4-(dimethylamino)phenyl]-1,2,3,4-tetrahydro-6-methyl-2-oxo-, 2-phenoxyethyl ester [ACD/Index Name]
297743-89-6 [RN]
2-phenoxyethyl 4-(4-(dimethylamino)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
4-(4-Dimethylamino-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 2-phenoxy-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00333676 [DBID]
EU-0068503 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.6±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 88.88
    ACD/KOC (pH 5.5): 804.46
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.90
    ACD/KOC (pH 7.4): 1030.88
    Polar Surface Area: 80 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 329.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  5.713
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -14.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7882
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1746  (months      )
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1540
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6832
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 18.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  3.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5655 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3865
      Log Koc:  3.587 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.786 (BCF = 61.11)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.188E+013  hours   (1.745E+012 days)
    Half-Life from Model Lake : 4.569E+014  hours   (1.904E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       9.08e-008       0.69         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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