ChemSpider 2D Image | 3,8-Dihydroxy-4-methoxy-2-oxo-2H-chromene-5-carboxylic acid | C11H8O7

3,8-Dihydroxy-4-methoxy-2-oxo-2H-chromene-5-carboxylic acid

  • Molecular FormulaC11H8O7
  • Average mass252.177 Da
  • Monoisotopic mass252.027008 Da
  • ChemSpider ID2340363

More details:

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

2H-1-Benzopyran-5-carboxylic acid, 3,8-dihydroxy-4-methoxy-2-oxo- [ACD/Index Name]
3,8-Dihydroxy-4-methoxy-2-oxo-2H-chromen-5-carbonsäure [German] [ACD/IUPAC Name]
3,8-Dihydroxy-4-methoxy-2-oxo-2H-chromene-5-carboxylic acid [ACD/IUPAC Name]
Acide 3,8-dihydroxy-4-méthoxy-2-oxo-2H-chromène-5-carboxylique [French] [ACD/IUPAC Name]
125124-66-5 [RN]
2H-1-Benzopyran-5-carboxylic adid, 3,8-dihydroxy-4-methoxy-2-oxo-
3,8-Dhmcc
3,8-Dihydroxy-4-methoxy-2-oxo-2H-1-benzopyran-5-carboxylic acid
3,8-Dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 595.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 240.2±23.6 °C
Index of Refraction: 1.697
Molar Refractivity: 55.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 95.5±5.0 dyne/cm
Molar Volume: 144.3±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.03E-010 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):  6.542e+005
       log Kow used: -1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99343 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Phenols-acid
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -13.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9057
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8800  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9263
   Biowin6 (MITI Non-Linear Model):   0.8559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9593
 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):  5.37E-008 Pa (4.03E-010 mm Hg)
  Log Koa (Koawin est  ): 12.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.8 
       Octanol/air (Koa) model:  0.344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2012 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.132 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.567E+011  hours   (2.32E+010 days)
    Half-Life from Model Lake : 6.074E+012  hours   (2.531E+011 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       0.000119        1.62         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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