ChemSpider 2D Image | cryphonectric acid | C15H10O8

cryphonectric acid

  • Molecular FormulaC15H10O8
  • Average mass318.235 Da
  • Monoisotopic mass318.037567 Da
  • ChemSpider ID9122301

More details:






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

4-(4,6-Dihydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,5-dihydroxybenzoesäure [German] [ACD/IUPAC Name]
4-(4,6-Dihydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,5-dihydroxybenzoic acid [ACD/IUPAC Name]
Acide 4-(4,6-dihydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,5-dihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,3-dihydro-4,6-dihydroxy-3-oxo-1-isobenzofuranyl)-3,5-dihydroxy- [ACD/Index Name]
cryphonectric acid

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

Density: 1.8±0.1 g/cm3
Boiling Point: 778.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 297.1±26.4 °C
Index of Refraction: 1.786
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.83
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 109.6±3.0 dyne/cm
Molar Volume: 176.5±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.54E-012 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):  1681
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4017 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -21.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4103
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7661
   Biowin6 (MITI Non-Linear Model):   0.7163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2478
 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):  2.05E-010 Pa (1.54E-012 mm Hg)
  Log Koa (Koawin est  ): 23.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+004 
       Octanol/air (Koa) model:  7.14E+010 
   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 = 203.0666 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1999
      Log Koc:  3.301 

 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: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+020  hours   (1.427E+019 days)
    Half-Life from Model Lake : 3.736E+021  hours   (1.557E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6.23e-011       1.26         1000       
   Water     28.3            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 659 hr




                    

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