ChemSpider 2D Image | Purpurogallin | C11H8O5

Purpurogallin

  • Molecular FormulaC11H8O5
  • Average mass220.178 Da
  • Monoisotopic mass220.037170 Da
  • ChemSpider ID4444893

More details:

Featured data source
The Merck Index Online

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

2,3,4,6-Tetrahydroxy-5H-benzo[7]annulen-5-on [German] [ACD/IUPAC Name]
2,3,4,6-Tetrahydroxy-5H-benzo[7]annulen-5-one [ACD/IUPAC Name]
2,3,4,6-Tétrahydroxy-5H-benzo[7]annulén-5-one [French] [ACD/IUPAC Name]
2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-one
209-324-9 [EINECS]
569-77-7 [RN]
5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy- [ACD/Index Name]
5H-Benzocycloheptene-5-one, 2,3,4,6-tetrahydroxy-
L3Z7U4N28P
Purpurogallin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS138915 [DBID]
AIDS-138915 [DBID]
C09964 [DBID]
CHEBI:8647 [DBID]
DivK1c_006407 [DBID]
KBio1_001351 [DBID]
KBio2_000828 [DBID]
KBio2_003396 [DBID]
KBio2_005964 [DBID]
KBio3_001663 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 653.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 362.7±28.0 °C
Index of Refraction: 1.796
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.22
ACD/KOC (pH 5.5): 140.32
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.36
Polar Surface Area: 98 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 109.5±3.0 dyne/cm
Molar Volume: 127.4±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-013  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  1.315e+005
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.85 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -8.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2845
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3300  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8441
   Biowin6 (MITI Non-Linear Model):   0.7565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6812
 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):  6.25E-009 Pa (4.69E-011 mm Hg)
  Log Koa (Koawin est  ): 8.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  480 
       Octanol/air (Koa) model:  2.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.625000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.030 Min
   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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+007  hours   (7.343E+005 days)
    Half-Life from Model Lake : 1.922E+008  hours   (8.01E+006 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       0.0389          0.195        1000       
   Water     43.2            208          1000       
   Soil      56.7            416          1000       
   Sediment  0.0749          1.87e+003    0          
     Persistence Time: 238 hr

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