ChemSpider 2D Image | 1-Ethyl 4-propyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)succinate | C15H22N2O6

1-Ethyl 4-propyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)succinate

  • Molecular FormulaC15H22N2O6
  • Average mass326.345 Da
  • Monoisotopic mass326.147797 Da
  • ChemSpider ID2030045

More details:

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

1-Ethyl 4-propyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)succinate [ACD/IUPAC Name]
1-Ethyl-4-propyl-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)succinat [German] [ACD/IUPAC Name]
2-(1,3-Diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)succinate de 1-éthyle et de 4-propyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)-, 1-ethyl 4-propyl ester [ACD/Index Name]
1-ethyl 4-propyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butanedioate
1-ethyl 4-propyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)succinate
1-ethyl 4-propyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)succinate (en)
1-O-ethyl 4-O-propyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate
201026-27-9 [RN]
AC1MCOMN
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 429.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.7±31.5 °C
    Index of Refraction: 1.503
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.23
    ACD/KOC (pH 5.5): 143.44
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.23
    ACD/KOC (pH 7.4): 143.44
    Polar Surface Area: 93 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 271.0±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  1038
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5835
   Biowin6 (MITI Non-Linear Model):   0.4307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7261
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  6.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2759 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.4
      Log Koc:  1.584 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.801E-002  L/mol-sec
  Kb Half-Life at pH 8:     138.285  days   
  Kb Half-Life at pH 7:       3.786  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.128 (BCF = 1.341)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.197E+010  hours   (3.832E+009 days)
    Half-Life from Model Lake : 1.003E+012  hours   (4.181E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.09e-006       6.77         1000       
   Water     34              360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr

    Click to predict properties on the Chemicalize site


    Advertisement