ChemSpider 2D Image | Cyclooctyl 1,6-dimethyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C21H27N3O5

Cyclooctyl 1,6-dimethyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC21H27N3O5
  • Average mass401.456 Da
  • Monoisotopic mass401.195068 Da
  • ChemSpider ID3431669

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

1,6-Diméthyl-4-(4-nitrophényl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de cyclooctyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(4-nitrophenyl)-2-oxo-, cyclooctyl ester [ACD/Index Name]
Cyclooctyl 1,6-dimethyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Cyclooctyl-1,6-dimethyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
1,6-Dimethyl-4-(4-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid cyclooctyl ester
297158-18-0 [RN]
AC1N6WMU
AGN-PC-0JZDNF
AKOS001622918
AKOS021993336
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360150 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.5±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 107.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1012.44
    ACD/KOC (pH 5.5): 4929.93
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1011.52
    ACD/KOC (pH 7.4): 4925.44
    Polar Surface Area: 104 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 317.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-012  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  0.1443
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4256
   Biowin2 (Non-Linear Model)     :   0.2458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1516
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5146
 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):  1.33E-007 Pa (9.94E-010 mm Hg)
  Log Koa (Koawin est  ): 17.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.6 
       Octanol/air (Koa) model:  2.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9131 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.624 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.892E+004
      Log Koc:  4.461 

 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 = 2.841 (BCF = 694.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+011  hours   (5.791E+009 days)
    Half-Life from Model Lake : 1.516E+012  hours   (6.318E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       8.07e-005       1.46         1000       
   Water     9.73            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.16            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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