ChemSpider 2D Image | 3-[(E)-2-(4,6-Dihydroxy-5-nitropyrimidin-2-yl)vinyl]-4H-chromen-4-one | C15H9N3O6

3-[(E)-2-(4,6-Dihydroxy-5-nitropyrimidin-2-yl)vinyl]-4H-chromen-4-one

  • Molecular FormulaC15H9N3O6
  • Average mass327.249 Da
  • Monoisotopic mass327.049133 Da
  • ChemSpider ID4672867

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-2-(4,6-Dihydroxy-5-nitropyrimidin-2-yl)vinyl]-4H-chromen-4-one
4(3H)-Pyrimidinone, 6-hydroxy-5-nitro-2-[(E)-2-(4-oxo-4H-1-benzopyran-3-yl)ethenyl]- [ACD/Index Name]
4H-1-benzopyran-4-one, 3-[(E)-2-(4,6-dihydroxy-5-nitro-2-pyrimidinyl)ethenyl]-
6-Hydroxy-5-nitro-2-[(E)-2-(4-oxo-4H-chromen-3-yl)vinyl]-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Hydroxy-5-nitro-2-[(E)-2-(4-oxo-4H-chromen-3-yl)vinyl]-4(3H)-pyrimidinone [ACD/IUPAC Name]
6-Hydroxy-5-nitro-2-[(E)-2-(4-oxo-4H-chromén-3-yl)vinyl]-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
3-[(1E)-2-(6-hydroxy-5-nitro-4-oxo(3-hydropyrimidin-2-yl))vinyl]chromen-4-one
3-[(E)-2-(4,6-dihydroxy-5-nitropyrimidin-2-yl)ethenyl]-4H-chromen-4-one
4-hydroxy-5-nitro-2-[(E)-2-(4-oxochromen-3-yl)ethenyl]-1H-pyrimidin-6-one
6-Hydroxy-5-nitro-2-(2-(4-oxo-4H-chromen-3-yl)vinyl)pyrimidin-4(3H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.98
    ACD/LogD (pH 5.5): -3.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 73.4±7.0 dyne/cm
    Molar Volume: 201.6±7.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-018  (Modified Grain method)
    Subcooled liquid VP: 2.37E-015 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):  170.1
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.772E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -17.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.0903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4152
 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):  3.16E-013 Pa (2.37E-015 mm Hg)
  Log Koa (Koawin est  ): 18.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+006 
       Octanol/air (Koa) model:  2.18E+006 
   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 =  96.4929 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.067500 E-17 cm3/molecule-sec
      Half-Life =     0.282 Days (at 7E11 mol/cm3)
      Half-Life =      6.762 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    :  55.54
      Log Koc:  1.745 

 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 = -0.361 (BCF = 0.4356)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+016  hours   (4.725E+014 days)
    Half-Life from Model Lake : 1.237E+017  hours   (5.155E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000816        1.91         1000       
   Water     32.4            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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