ChemSpider 2D Image | Ptilometric acid | C18H14O7

Ptilometric acid

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID10272721

More details:

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

1,6,8-Trihydroxy-9,10-dioxo-3-propyl-9,10-dihydro-2-anthracencarbonsäure [German] [ACD/IUPAC Name]
1,6,8-Trihydroxy-9,10-dioxo-3-propyl-9,10-dihydro-2-anthracenecarboxylic acid [ACD/IUPAC Name]
2-Anthracenecarboxylic acid, 9,10-dihydro-1,6,8-trihydroxy-9,10-dioxo-3-propyl- [ACD/Index Name]
Acide 1,6,8-trihydroxy-9,10-dioxo-3-propyl-9,10-dihydro-2-anthracènecarboxylique [French] [ACD/IUPAC Name]
Ptilometric acid
1,6,8-Trihydroxy-9,10-dioxo-3-propyl-9,10-dihydroanthracene-2-carboxylic acid
1,6,8-TRIHYDROXY-9,10-DIOXO-3-PROPYLANTHRACENE-2-CARBOXYLIC ACID
15979-76-7 [RN]
2-Anthracenecarboxylicacid, 9,10-dihydro-1,6,8-trihydroxy-9,10-dioxo-3-propyl-
9,10-Dihydro-1,6,8-trihydroxy-9,10-dioxo-3-propyl-2-anthracenecarboxylic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 661.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 368.0±28.0 °C
Index of Refraction: 1.720
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 9.73
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 132 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 86.5±3.0 dyne/cm
Molar Volume: 216.2±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.1178
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3095 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.137E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -17.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1772
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5177
   Biowin6 (MITI Non-Linear Model):   0.2508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0984
 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):  2.24E-010 Pa (1.68E-012 mm Hg)
  Log Koa (Koawin est  ): 22.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+004 
       Octanol/air (Koa) model:  2.47E+009 
   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 = 203.4049 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  433.2
      Log Koc:  2.637 

 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: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.879E+015  hours   (2.033E+014 days)
    Half-Life from Model Lake : 5.323E+016  hours   (2.218E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       1.24e-006       1.26         1000       
   Water     8.33            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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