ChemSpider 2D Image | 2-Ethoxyethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C19H26N2O5

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

  • Molecular FormulaC19H26N2O5
  • Average mass362.420 Da
  • Monoisotopic mass362.184174 Da
  • ChemSpider ID567874

More details:






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

2-Ethoxyethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Ethoxyethyl-6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-propoxyphenyl)-, 2-ethoxyethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(2-propoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
2-ethoxyethyl 4-methyl-2-oxo-6-(2-propoxyphenyl)-1,3,6-trihydropyrimidine-5-carboxylate
2-ethoxyethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
6-Methyl-2-oxo-4-(2-propoxy-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 2-ethoxy-ethyl ester
MFCD00365901

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

BAS 00381090 [DBID]
MLS000072539 [DBID]
SMR000008772 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.6±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: 243.8±28.7 °C
Index of Refraction: 1.517
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.37
ACD/KOC (pH 5.5): 499.82
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.35
ACD/KOC (pH 7.4): 499.68
Polar Surface Area: 86 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 319.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-010  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  31.46
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.821E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -13.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5337
   Biowin2 (Non-Linear Model)     :   0.6815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4458
   Biowin6 (MITI Non-Linear Model):   0.2097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4713
 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):  4.77E-006 Pa (3.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.628 
       Octanol/air (Koa) model:  3.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5308 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 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): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  841.2
      Log Koc:  2.925 

 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 = 1.301 (BCF = 19.99)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+012  hours   (7.101E+010 days)
    Half-Life from Model Lake : 1.859E+013  hours   (7.747E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.87e-007       1.67         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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