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

Hexyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC20H28N2O4
  • Average mass360.447 Da
  • Monoisotopic mass360.204895 Da
  • ChemSpider ID3839030

More details:






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

4-(3-Éthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'hexyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(3-ethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, hexyl ester [ACD/Index Name]
Hexyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Hexyl-4-(3-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(3-Ethoxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid hexyl ester
hexyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
hexyl 6-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate

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

A1919/0080687 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.1±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): 4.29
ACD/BCF (pH 5.5): 1073.07
ACD/KOC (pH 5.5): 5139.51
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1072.72
ACD/KOC (pH 7.4): 5137.84
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 =  97.7744 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 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       1.14         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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