ChemSpider 2D Image | Ethyl 1-methyl-4-(4-nitrophenyl)-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H21N3O5

Ethyl 1-methyl-4-(4-nitrophenyl)-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H21N3O5
  • Average mass347.366 Da
  • Monoisotopic mass347.148132 Da
  • ChemSpider ID2190901

More details:

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

1-Méthyl-4-(4-nitrophényl)-2-oxo-6-propyl-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-1-methyl-4-(4-nitrophenyl)-2-oxo-6-propyl-, ethyl ester [ACD/Index Name]
Ethyl 1-methyl-4-(4-nitrophenyl)-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-methyl-4-(4-nitrophenyl)-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
1-Methyl-4-(4-nitro-phenyl)-2-oxo-6-propyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
421574-40-5 [RN]
ethyl 1-methyl-4-(4-nitrophenyl)-2-oxo-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 3-methyl-6-(4-nitrophenyl)-2-oxo-4-propyl-1,3,6-trihydropyrimidine-5-carboxylate
ethyl 3-methyl-6-(4-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate

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

A2948/0124170 [DBID]
UNM000000623201 [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: 552.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.9±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.22
    ACD/KOC (pH 5.5): 669.44
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.18
    ACD/KOC (pH 7.4): 668.96
    Polar Surface Area: 104 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 283.5±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-008 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):  10.21
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4513
   Biowin2 (Non-Linear Model)     :   0.4126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2845
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3163 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.350 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3151
      Log Koc:  3.499 

 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 = 1.472 (BCF = 29.65)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+011  hours   (7.381E+009 days)
    Half-Life from Model Lake : 1.932E+012  hours   (8.052E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       2.62e-006       1.55         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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