ChemSpider 2D Image | Endocrocin | C16H10O7

Endocrocin

  • Molecular FormulaC16H10O7
  • Average mass314.246 Da
  • Monoisotopic mass314.042664 Da
  • ChemSpider ID141025

More details:

Featured data source
Natural Product Updates

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

1,6,8-Trihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracencarbonsäure [German] [ACD/IUPAC Name]
1,6,8-Trihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid [ACD/IUPAC Name]
2-Anthracenecarboxylic acid, 9,10-dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo- [ACD/Index Name]
481-70-9 [RN]
9,10-Dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-2-anthracenecarboxylic acid
Acide 1,6,8-trihydroxy-3-méthyl-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylique [French] [ACD/IUPAC Name]
Endocrocin
N1OEA1S070
1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
1,6,8-TRIHYDROXY-3-METHYL-9,10-DIOXOANTHRACENE-2-CARBOXYLIC ACID
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: 679.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 378.9±28.0 °C
Index of Refraction: 1.769
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.80
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 100.0±3.0 dyne/cm
Molar Volume: 183.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-014  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  1.194
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3695 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 :   1.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -17.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1906
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6485
   Biowin6 (MITI Non-Linear Model):   0.4251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0980
 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):  1.11E-009 Pa (8.35E-012 mm Hg)
  Log Koa (Koawin est  ): 21.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+003 
       Octanol/air (Koa) model:  4.55E+008 
   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 = 201.0760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  121.6
      Log Koc:  2.085 

 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: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.237E+015  hours   (3.432E+014 days)
    Half-Life from Model Lake : 8.986E+016  hours   (3.744E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.56e-007       1.28         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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