ChemSpider 2D Image | XII14C5FXV | C14H12O8

XII14C5FXV

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

More details:






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-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]
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
UNII:XII14C5FXV
XII14C5FXV
3,4-Dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-1H,10H-pyrano(4,3-b)(1)benzopyran-9-carboxylic acid
3,7,8-Trihydroxy-3-methyl-10-oxo-1,3,4,10-tetrahydropyrano[4,3-b]chromene-9-carboxylic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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