ChemSpider 2D Image | MFCD00191705 | C15H11NO3

MFCD00191705

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID536469

More details:

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

3-Acetyl-2-methyl-5H-[1]benzopyrano[2,3-b]pyridin-5-one
3-Acetyl-2-methyl-5H-chromeno[2,3-b]pyridin-5-on [German] [ACD/IUPAC Name]
3-Acetyl-2-methyl-5H-chromeno[2,3-b]pyridin-5-one [ACD/IUPAC Name]
3-Acétyl-2-méthyl-5H-chroméno[2,3-b]pyridin-5-one [French] [ACD/IUPAC Name]
3-Acetyl-2-methyl-9-oxa-1-aza-anthracen-10-one
5H-[1]Benzopyrano[2,3-b]pyridin-5-one, 3-acetyl-2-methyl- [ACD/Index Name]
67867-47-4 [RN]
MFCD00191705
3-Acetyl-2-methyl-5H-(1)benzopyrano(2,3-b)pyridin-5-one
3-Acetyl-2-methyl-5H[1]benzopyrano-[2,3-b]-pyridin
More...

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

402222_ALDRICH [DBID]
MLS000028299 [DBID]
SMR000037686 [DBID]
ZINC00085607 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.71
ACD/KOC (pH 5.5): 806.49
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.71
ACD/KOC (pH 7.4): 806.49
Polar Surface Area: 56 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 194.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-007  (Modified Grain method)
    Subcooled liquid VP: 9.89E-006 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):  6.085
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6726
   Biowin2 (Non-Linear Model)     :   0.4240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2474  (months      )
   Biowin4 (Primary Survey Model) :   3.4278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4389
   Biowin6 (MITI Non-Linear Model):   0.2094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0571
 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):  0.00132 Pa (9.89E-006 mm Hg)
  Log Koa (Koawin est  ): 12.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0759 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8040 E-12 cm3/molecule-sec
      Half-Life =     2.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.6
      Log Koc:  2.954 

 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 = 0.679 (BCF = 4.78)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+008  hours   (8.385E+006 days)
    Half-Life from Model Lake : 2.195E+009  hours   (9.147E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       2.65e-005       53.4         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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