ChemSpider 2D Image | fulvic acid | C14H12O8

fulvic acid

  • Molecular FormulaC14H12O8
  • Average mass308.240 Da
  • Monoisotopic mass308.053223 Da
  • ChemSpider ID4514278

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

1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylic acid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo- [ACD/Index Name]
3,7,8-Trihydroxy-3-methyl-10-oxo-1,3,4,10-tetrahydropyrano[4,3-b]chromene-9-carboxylic acid
3,7,8-Trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromen-9-carbonsäure [German] [ACD/IUPAC Name]
3,7,8-Trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid [ACD/IUPAC Name]
4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-1H,3H-pyrano[4,3-b][1]benzopyran-9-carboxylic acid
479-66-3 [RN]
Acide 3,7,8-trihydroxy-3-méthyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromène-9-carboxylique [French] [ACD/IUPAC Name]
fulvic acid
MFCD09838488
3,4-Dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-1H,10H-pyrano(4,3-b)(1)benzopyran-9-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:XII14C5FXV [DBID]
XII14C5FXV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules Hello Bio HB3900
      Cell process/Anti-oxidant Hello Bio HB3900
      Free radical scavenger and antioxidant Hello Bio HB3900
      Free radical scavenger and antioxidant. Potential compound to neutralize radioactive and toxic wastes and "heal" soils. Chelates and binds scores of minerals into a bioavailable form used by cells. Shown to incorporate into bone and cartilage of rats. Antibacterial. Antifungal. beta-Hexosaminidase release inhibitor. Anti-inflammatory. Tau fibrils aggregation inhibitor (Alzheimers Disease). Antiseptic. Interrupts the dimer formation of Abeta(17-42) peptides. Hello Bio HB3900
      Free radical scavenger and antioxidant. Potential compound to neutralize radioactive and toxic wastes and heal soils. Chelates and binds scores of minerals into a bioavailable form used by cells. Shown to incorporate into bone and cartilage of rats. Antibacterial. Antifungal. beta-Hexosaminidase release inhibitor. Anti-inflammatory. Tau fibrils aggregation inhibitor (Alzheimers Disease). Antiseptic. Interrupts the dimer formation of Abeta(17-42) peptides. Hello Bio HB3900
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 661.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 255.1±25.0 °C
Index of Refraction: 1.737
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 108.1±5.0 dyne/cm
Molar Volume: 171.7±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-013  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  2.729e+005
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11414 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.677E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -20.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.3808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7307
   Biowin6 (MITI Non-Linear Model):   0.5273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0427
 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):  6.44E-009 Pa (4.83E-011 mm Hg)
  Log Koa (Koawin est  ): 19.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  466 
       Octanol/air (Koa) model:  1.93E+007 
   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 = 108.5819 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.558E+018  hours   (3.149E+017 days)
    Half-Life from Model Lake : 8.245E+019  hours   (3.436E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.09e-011       0.344        1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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