ChemSpider 2D Image | 5-(2-Ethoxy-5-nitrobenzylidene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C15H15N3O6

5-(2-Ethoxy-5-nitrobenzylidene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC15H15N3O6
  • Average mass333.296 Da
  • Monoisotopic mass333.096100 Da
  • ChemSpider ID1719860

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(2-ethoxy-5-nitrophenyl)methylene]-1,3-dimethyl- [ACD/Index Name]
5-(2-Ethoxy-5-nitrobenzyliden)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-(2-Ethoxy-5-nitrobenzylidene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(2-Éthoxy-5-nitrobenzylidène)-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(2-ethoxy-5-nitrobenzylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
5-(2-Ethoxy-5-nitro-benzylidene)-1,3-dimethyl-pyrimidine-2,4,6-trione

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

ZINC03003933 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.7±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 104.35
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.64
ACD/KOC (pH 7.4): 104.35
Polar Surface Area: 113 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 238.2±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  135.9
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -15.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4157
   Biowin2 (Non-Linear Model)     :   0.1208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2349  (months      )
   Biowin4 (Primary Survey Model) :   3.3356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1903
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2275
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  9.27E+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 =  22.4606 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.715 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  354.5
      Log Koc:  2.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.535 (BCF = 3.425)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.143E+014  hours   (1.726E+013 days)
    Half-Life from Model Lake :  4.52E+015  hours   (1.883E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.95e-007       6.1          1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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