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Search term: 2077811 (Found by CSID)
ChemSpider 2D Image | 7-(1H-Pyrrol-1-yl)-5H-chromeno[2,3-b]pyridin-5-one | C16H10N2O2

7-(1H-Pyrrol-1-yl)-5H-chromeno[2,3-b]pyridin-5-one

  • Molecular FormulaC16H10N2O2
  • Average mass262.263 Da
  • Monoisotopic mass262.074219 Da
  • ChemSpider ID2077811

More details:

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

5H-[1]Benzopyrano[2,3-b]pyridin-5-one, 7-(1H-pyrrol-1-yl)- [ACD/Index Name]
7-(1H-Pyrrol-1-yl)-5H-chromeno[2,3-b]pyridin-5-on [German] [ACD/IUPAC Name]
7-(1H-Pyrrol-1-yl)-5H-chromeno[2,3-b]pyridin-5-one [ACD/IUPAC Name]
7-(1H-Pyrrol-1-yl)-5H-chroméno[2,3-b]pyridin-5-one [French] [ACD/IUPAC Name]

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

Maybridge3_000082 [DBID]
ZINC00090635 [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: 483.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.9±28.7 °C
    Index of Refraction: 1.698
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.58
    ACD/KOC (pH 5.5): 1714.98
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.58
    ACD/KOC (pH 7.4): 1714.99
    Polar Surface Area: 44 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 195.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-008  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  2.363
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.975E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6069
   Biowin2 (Non-Linear Model)     :   0.3639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2935
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3090
 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):  0.000335 Pa (2.51E-006 mm Hg)
  Log Koa (Koawin est  ): 15.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0555 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.987E+004
      Log Koc:  4.601 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.725E+010  hours   (2.802E+009 days)
    Half-Life from Model Lake : 7.336E+011  hours   (3.057E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.51e-007       2.25         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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