ChemSpider 2D Image | 2-(2-Hydroxyphenyl)-4H-chromeno[3,4-c]pyridine-4,5(3H)-dione | C18H11NO4

2-(2-Hydroxyphenyl)-4H-chromeno[3,4-c]pyridine-4,5(3H)-dione

  • Molecular FormulaC18H11NO4
  • Average mass305.284 Da
  • Monoisotopic mass305.068817 Da
  • ChemSpider ID813443

More details:

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

2-(2-Hydroxyphenyl)-4H-chromeno[3,4-c]pyridin-4,5(3H)-dion [German] [ACD/IUPAC Name]
2-(2-Hydroxyphenyl)-4H-chromeno[3,4-c]pyridine-4,5(3H)-dione [ACD/IUPAC Name]
2-(2-Hydroxyphényl)-4H-chroméno[3,4-c]pyridine-4,5(3H)-dione [French] [ACD/IUPAC Name]
4H-[1]Benzopyrano[3,4-c]pyridine-4,5(3H)-dione, 2-(2-hydroxyphenyl)- [ACD/Index Name]
2-(2-hydroxyphenyl)-3H-chromeno[3,4-c]pyridine-4,5-dione
309277-35-8 [RN]

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

ZINC00526788 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 702.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.5±3.0 kJ/mol
    Flash Point: 378.5±32.9 °C
    Index of Refraction: 1.743
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.38
    ACD/KOC (pH 5.5): 685.90
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.73
    ACD/KOC (pH 7.4): 657.67
    Polar Surface Area: 76 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 76.3±5.0 dyne/cm
    Molar Volume: 201.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-013  (Modified Grain method)
    Subcooled liquid VP: 7.23E-011 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):  2087
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3592.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.390E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -15.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1023
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8814  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4104
   Biowin6 (MITI Non-Linear Model):   0.1858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3162
 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):  9.64E-009 Pa (7.23E-011 mm Hg)
  Log Koa (Koawin est  ): 17.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  311 
       Octanol/air (Koa) model:  3.49E+004 
   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 =  59.8110 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  2.026E+004
      Log Koc:  4.307 

 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 = 0.489 (BCF = 3.082)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.716E+014  hours   (7.152E+012 days)
    Half-Life from Model Lake : 1.872E+015  hours   (7.802E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  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       1.33e-006       0.224        1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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