Found 569 results

Search term: MF = 'C_{15}H_{9}NO_{3}'
ChemSpider 2D Image | MFCD00433267 | C15H9NO3

MFCD00433267

  • Molecular FormulaC15H9NO3
  • Average mass251.237 Da
  • Monoisotopic mass251.058243 Da
  • ChemSpider ID2367762

More details:

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

1,4-dioxo-3-(pyridinium-1-yl)-1,4-dihydronaphthalen-2-olate
3,4-Dioxo-2-(1-pyridiniumyl)-3,4-dihydro-1-naphtalénolate [French] [ACD/IUPAC Name]
3,4-Dioxo-2-(1-pyridiniumyl)-3,4-dihydro-1-naphthalenolate [ACD/IUPAC Name]
3,4-Dioxo-2-(1-pyridiniumyl)-3,4-dihydro-1-naphthalinolat [German] [ACD/IUPAC Name]
MFCD00433267
Pyridinium, 1-(3,4-dihydro-1-hydroxy-3,4-dioxo-2-naphthalenyl)-, inner salt [ACD/Index Name]
1,4-dioxo-3-pyridinium-1-yl-1,4-dihydronaphthalen-2-olate
21758-86-1 [RN]
2-hydroxy-3-pyridylnaphthalene-1,4-dione
3,4-dioxo-2-pyridin-1-ium-1-ylnaphthalen-1-olate
More...

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

BAS 00634883 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 61 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  666.9
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  663.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.506E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -13.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.6329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1968
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1100
 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):  1.16E-006 Pa (8.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6282 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.36
      Log Koc:  1.595 

 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 = 0.686 (BCF = 4.855)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.314E+011  hours   (2.214E+010 days)
    Half-Life from Model Lake : 5.797E+012  hours   (2.415E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.43e-006       0.931        1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 687 hr

    Click to predict properties on the Chemicalize site


    Advertisement