ChemSpider 2D Image | 5-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione | C17H18N4O7

5-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione

  • Molecular FormulaC17H18N4O7
  • Average mass390.347 Da
  • Monoisotopic mass390.117554 Da
  • ChemSpider ID21281229

More details:

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

5-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidin-2,4,7(1H,3H,6H)-trion [German] [ACD/IUPAC Name]
5-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione [ACD/IUPAC Name]
5-(3-Éthoxy-4-hydroxy-5-nitrophényl)-1,3-diméthyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione, 5-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,8-dihydro-1,3-dimethyl- [ACD/Index Name]
5-(3-Ethoxy-4-hydroxy-5-nitro-phenyl)-1,3-dimethyl-5,8-dihydro-1H,6H-pyrido[2,3-d]pyrimidine-2,4,7-trione
5-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione
931732-14-8 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 94.1±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.96
    ACD/KOC (pH 5.5): 152.00
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.03
    ACD/KOC (pH 7.4): 38.79
    Polar Surface Area: 145 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 79.3±5.0 dyne/cm
    Molar Volume: 251.5±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-017  (Modified Grain method)
    Subcooled liquid VP: 4.13E-014 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):  652.7
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.7994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0361  (months      )
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1736
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2921
 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):  5.51E-012 Pa (4.13E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3665 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2033
      Log Koc:  3.308 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-020 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.551E+016  hours   (1.479E+015 days)
    Half-Life from Model Lake : 3.873E+017  hours   (1.614E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.67e-005       5.31         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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