ChemSpider 2D Image | Cyclooctyl 4-(4-ethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H30N2O3

Cyclooctyl 4-(4-ethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H30N2O3
  • Average mass370.485 Da
  • Monoisotopic mass370.225647 Da
  • ChemSpider ID2131667

More details:






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

4-(4-Éthylphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de cyclooctyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(4-ethylphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, cyclooctyl ester [ACD/Index Name]
Cyclooctyl 4-(4-ethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Cyclooctyl-4-(4-ethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
330827-91-3 [RN]
4-(4-Ethyl-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid cyclooctyl ester
cyclooctyl 4-(4-ethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
cyclooctyl 4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

BAS 01404424 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 507.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.5±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6758.22
    ACD/KOC (pH 5.5): 19186.01
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6756.50
    ACD/KOC (pH 7.4): 19181.15
    Polar Surface Area: 67 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 47.3±5.0 dyne/cm
    Molar Volume: 323.0±5.0 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) =  5.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  513.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
        Subcooled liquid VP: 1.25E-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):  0.07545
           log Kow used: 5.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.2807 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.43E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.914E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.61  (KowWin est)
      Log Kaw used:  -10.233  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.843
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8000
       Biowin2 (Non-Linear Model)     :   0.9172
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4458  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4736  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0724
       Biowin6 (MITI Non-Linear Model):   0.0282
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4223
     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):  1.67E-006 Pa (1.25E-008 mm Hg)
      Log Koa (Koawin est  ): 15.843
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.8 
           Octanol/air (Koa) model:  1.71E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.985 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.7091 E-12 cm3/molecule-sec
          Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.346 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): 0.989 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.189E+004
          Log Koc:  4.792 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.468E-004  L/mol-sec
      Kb Half-Life at pH 8:      40.169  years  
      Kb Half-Life at pH 7:     401.691  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.619 (BCF = 4157)
           log Kow used: 5.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.881E+008  hours   (3.284E+007 days)
        Half-Life from Model Lake : 8.597E+009  hours   (3.582E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              89.52  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.77  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       0.000677        1.41         1000       
       Water     4.91            900          1000       
       Soil      56.6            1.8e+003     1000       
       Sediment  38.5            8.1e+003     0          
         Persistence Time: 2.87e+003 hr
    
    
    
    
                        

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