ChemSpider 2D Image | 2-Phenylethyl 6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C24H22N2O3

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

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID2130762

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

2-Phenylethyl 6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Phenylethyl 6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Phenylethyl-6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(1-naphthalenyl)-2-oxo-, 2-phenylethyl ester [ACD/Index Name]
6-Méthyl-4-(1-naphtyl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-phényléthyle [French] [ACD/IUPAC Name]
2-phenylethyl 4-methyl-6-naphthyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
2-phenylethyl 6-methyl-4-(naphthalen-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-phenylethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
312718-97-1 [RN]
6-Methyl-4-naphthalen-1-yl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid phenethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1769/0074959 [DBID]
AG-205/11868073 [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: 580.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.8±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2275.75
    ACD/KOC (pH 5.5): 8802.88
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2274.78
    ACD/KOC (pH 7.4): 8799.14
    Polar Surface Area: 67 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 317.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.89E-010 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):  0.3643
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -12.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9205
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0108
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0613
 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):  6.52E-008 Pa (4.89E-010 mm Hg)
  Log Koa (Koawin est  ): 17.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46 
       Octanol/air (Koa) model:  9.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2673 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.242E+005
      Log Koc:  5.351 

 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 = 2.914 (BCF = 820.3)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.619E+011  hours   (1.508E+010 days)
    Half-Life from Model Lake : 3.948E+012  hours   (1.645E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       6.25e-005       1.17         1000       
   Water     9.44            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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