ChemSpider 2D Image | Ethyl 4-(4-isopropylphenyl)-6-oxo-2-phenyl-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate | C22H24N2O3

Ethyl 4-(4-isopropylphenyl)-6-oxo-2-phenyl-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H24N2O3
  • Average mass364.438 Da
  • Monoisotopic mass364.178680 Da
  • ChemSpider ID3601559

More details:

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

4-(4-Isopropylphényl)-6-oxo-2-phényl-1,4,5,6-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-4-[4-(1-methylethyl)phenyl]-6-oxo-2-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 4-(4-isopropylphenyl)-6-oxo-2-phenyl-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(4-isopropylphenyl)-6-oxo-2-phenyl-1,4,5,6-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
477867-17-7 [RN]
ethyl 4-(4-isopropylphenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
ethyl 6-hydroxy-2-phenyl-4-[4-(propan-2-yl)phenyl]-4,5-dihydropyrimidine-5-carboxylate
ethyl 6-hydroxy-4-(4-isopropylphenyl)-2-phenyl-4,5-dihydro-5-pyrimidinecarboxylate
ethyl 6-oxo-2-phenyl-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyrimidine-5-carboxylate
MFCD00794756 [MDL number]

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

Bionet1_002763 [DBID]
MLS000326136 [DBID]
SMR000170271 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 104.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 834.80
    ACD/KOC (pH 5.5): 4289.57
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 837.58
    ACD/KOC (pH 7.4): 4303.81
    Polar Surface Area: 68 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 308.9±7.0 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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-013  (Modified Grain method)
    Subcooled liquid VP: 7.63E-011 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):  0.2855
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -11.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1411
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2158
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4222
 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):  1.02E-008 Pa (7.63E-011 mm Hg)
  Log Koa (Koawin est  ): 16.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  295 
       Octanol/air (Koa) model:  2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4195 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.974E+005
      Log Koc:  5.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.131 (BCF = 1352)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.908E+010  hours   (1.628E+009 days)
    Half-Life from Model Lake : 4.263E+011  hours   (1.776E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00355         9.36         1000       
   Water     8.28            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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