ChemSpider 2D Image | 7-Hydroxy-2-oxo-2H-chromene-3-carboxamide | C10H7NO4

7-Hydroxy-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC10H7NO4
  • Average mass205.167 Da
  • Monoisotopic mass205.037506 Da
  • ChemSpider ID4545862

More details:

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

2H-1-Benzopyran-3-carboxamide, 7-hydroxy-2-oxo- [ACD/Index Name]
7-Hydroxy-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
7-Hydroxy-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
7-Hydroxy-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
[19088-69-8] [RN]
19088-69-8 [RN]
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic acid amide
7-HYDROXY-2-OXO-2H-CHROMENE-3-CARBOXYLICACIDAMIDE
7-hydroxy-2-oxochromene-3-carboxamide
7-hydroxy-coumarin 3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01020481 [DBID]
MFCD00488495 [DBID]
ZINC00273877 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 585.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 307.7±30.1 °C
    Index of Refraction: 1.678
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 39.19
    ACD/LogD (pH 7.4): 0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.49
    Polar Surface Area: 90 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 78.0±3.0 dyne/cm
    Molar Volume: 131.9±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  9.29e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.352E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -14.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1500
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8881  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6672
   Biowin6 (MITI Non-Linear Model):   0.6925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1610
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0999 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.3
      Log Koc:  2.265 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+013  hours   (5.057E+011 days)
    Half-Life from Model Lake : 1.324E+014  hours   (5.517E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.64e-008       3.97         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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