ChemSpider 2D Image | 2-[(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)methoxy]ethyl benzoate | C14H14N2O5

2-[(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)methoxy]ethyl benzoate

  • Molecular FormulaC14H14N2O5
  • Average mass290.271 Da
  • Monoisotopic mass290.090271 Da
  • ChemSpider ID9776478

More details:

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

2,4(1H,3H)-Pyrimidinedione, 1-[[2-(benzoyloxy)ethoxy]methyl]- [ACD/Index Name]
2-[(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)methoxy]ethyl benzoate [ACD/IUPAC Name]
2-[(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)methoxy]ethyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 2-[(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)méthoxy]éthyle [French] [ACD/IUPAC Name]
1-[2-(benzoyloxyethoxy)methyl]uracil
2-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]ethyl benzoate
Benzoic acid 2-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethoxy)-ethyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 96.23
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 95.15
Polar Surface Area: 85 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 222.6±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.55E-009 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):  4174
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -11.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5643
   Biowin2 (Non-Linear Model)     :   0.7918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3955
   Biowin6 (MITI Non-Linear Model):   0.1723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4226
 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):  4.73E-007 Pa (3.55E-009 mm Hg)
  Log Koa (Koawin est  ): 12.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34 
       Octanol/air (Koa) model:  0.879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6036 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.15
      Log Koc:  1.401 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.588E+010  hours   (1.495E+009 days)
    Half-Life from Model Lake : 3.914E+011  hours   (1.631E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000143        5.94         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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