ChemSpider 2D Image | 2-Phenylethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C23H26N2O4

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

  • Molecular FormulaC23H26N2O4
  • Average mass394.464 Da
  • Monoisotopic mass394.189270 Da
  • ChemSpider ID2355835

More details:

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

2-Phenylethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-phenylethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Phenylethyl-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-phenylethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(2-propoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-phényléthyle [French] [ACD/IUPAC Name]
297743-81-8 [RN]
2-phenylethyl 2-hydroxy-4-methyl-6-(2-propoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
2-phenylethyl 4-methyl-2-oxo-6-(2-propoxyphenyl)-1,3,6-trihydropyrimidine-5-ca rboxylate
2-phenylethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-phenylethyl 6-methyl-2-oxo-4-[2-(propyloxy)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09400046 [DBID]
BAS 00338762 [DBID]
EU-0001854 [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: 543.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.4±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1682.08
    ACD/KOC (pH 5.5): 7090.19
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1681.60
    ACD/KOC (pH 7.4): 7088.18
    Polar Surface Area: 77 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 340.3±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.4059
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -12.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0486
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2351
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3754
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 17.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  6.71E+004 
   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 =  77.3434 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.911E+004
      Log Koc:  4.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.410E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.114  years  
  Kb Half-Life at pH 7:      91.136  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.827 (BCF = 671.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.42E+011  hours   (1.425E+010 days)
    Half-Life from Model Lake : 3.731E+012  hours   (1.555E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.56e-005       1.75         1000       
   Water     9.78            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.8             8.1e+003     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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