ChemSpider 2D Image | Pentyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C20H28N2O4

Pentyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC20H28N2O4
  • Average mass360.447 Da
  • Monoisotopic mass360.204895 Da
  • ChemSpider ID2357828

More details:






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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(4-propoxyphenyl)-, pentyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(4-propoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de pentyle [French] [ACD/IUPAC Name]
Pentyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
pentyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Pentyl-6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
295343-89-4 [RN]
6-Methyl-2-oxo-4-(4-propoxy-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid pentyl ester
pentyl 4-methyl-2-oxo-6-(4-propoxyphenyl)-1,3,6-trihydropyrimidine-5-carboxyla te
pentyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

BAS 00380899 [DBID]
UNM000000507701 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 482.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.4±28.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1032.22
    ACD/KOC (pH 5.5): 4998.69
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1032.00
    ACD/KOC (pH 7.4): 4997.65
    Polar Surface Area: 77 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 329.1±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) =  4.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  494.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.96E-010  (Modified Grain method)
        Subcooled liquid VP: 3.67E-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):  1.04
           log Kow used: 4.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.4105 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.84E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.806E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.35  (KowWin est)
      Log Kaw used:  -11.395  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.745
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9905
       Biowin2 (Non-Linear Model)     :   0.9977
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7830  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9028  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4996
       Biowin6 (MITI Non-Linear Model):   0.3245
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4368
     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):  4.89E-006 Pa (3.67E-008 mm Hg)
      Log Koa (Koawin est  ): 15.745
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.613 
           Octanol/air (Koa) model:  1.36E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.957 
           Mackay model           :  0.98 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  75.4918 E-12 cm3/molecule-sec
          Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.700 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): 0.968 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7469
          Log Koc:  3.873 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
      Kb Half-Life at pH 8:      13.243  years  
      Kb Half-Life at pH 7:     132.432  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.646 (BCF = 443.1)
           log Kow used: 4.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.13E+010  hours   (4.707E+008 days)
        Half-Life from Model Lake : 1.232E+011  hours   (5.135E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              47.97  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    47.51  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       5.68e-005       1.27         1000       
       Water     15.1            360          1000       
       Soil      80.7            720          1000       
       Sediment  4.15            3.24e+003    0          
         Persistence Time: 814 hr
    
    
    
    
                        

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