ChemSpider 2D Image | Porphyrillic Acid | C16H10O7

Porphyrillic Acid

  • Molecular FormulaC16H10O7
  • Average mass314.246 Da
  • Monoisotopic mass314.042664 Da
  • ChemSpider ID208604

More details:

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

1,3-Dihydro-4,10-dihydroxy-8-methyl-3-oxoisobenzofuro[5,4-b]benzofuran-7-carboxylic Acid
1,7-Dihydroxy-9-hydroxymethyl-3-methyl-4,8-dibenzofurandicarboxylic Acid (8,9)-g-Lactone
129-65-7 [RN]
4,10-Dihydroxy-8-methyl-3-oxo-1,3-dihydro[2]benzofuro[5,4-b][1]benzofuran-7-carbonsäure [German] [ACD/IUPAC Name]
4,10-Dihydroxy-8-methyl-3-oxo-1,3-dihydro[2]benzofuro[5,4-b][1]benzofuran-7-carboxylic acid [ACD/IUPAC Name]
Acide 4,10-dihydroxy-8-méthyl-3-oxo-1,3-dihydro[2]benzofuro[5,4-b][1]benzofurane-7-carboxylique [French] [ACD/IUPAC Name]
Benzo[d]benzo[1,2-b:3,4-c']difuran-7-carboxylic acid, 1,3-dihydro-4,10-dihydroxy-8-methyl-3-oxo- [ACD/Index Name]
Porphyrillic Acid
4,10-dihydroxy-3-keto-8-methyl-1H-isobenzofurano[6,7-b]benzofuran-7-carboxylic acid
4,10-Dihydroxy-8-methyl-3-oxo-1,3-dihydro-benzo(d)benzo(1,2-b;3,4-c')difuran-7-carboxylic acid
More...

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

41W8H0315Z [DBID]
AIDS014347 [DBID]
AIDS-014347 [DBID]
NSC 43330 [DBID]
NSC43330 [DBID]
UNII:41W8H0315Z [DBID]
UNII-41W8H0315Z [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 558.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.3±30.1 °C
Index of Refraction: 1.813
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.57
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 96.1±3.0 dyne/cm
Molar Volume: 182.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-014  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  26.95
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3393 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 :   2.94E-017  atm-m3/mole
   Group Method:   2.81E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.048E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -14.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3672
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8238
   Biowin6 (MITI Non-Linear Model):   0.7440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0430
 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):  9.91E-010 Pa (7.43E-012 mm Hg)
  Log Koa (Koawin est  ): 17.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+003 
       Octanol/air (Koa) model:  5.01E+004 
   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 = 108.2303 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 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    :  2277
      Log Koc:  3.357 

 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: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+013  hours   (1.471E+012 days)
    Half-Life from Model Lake : 3.851E+014  hours   (1.605E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       4.83e-005       2.37         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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