ChemSpider 2D Image | Hematein | C16H12O6


  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID9732

More details:

Featured data source

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

3,4,6a,10-Tetrahydroxy-6a,7-dihydroindeno[2,1-c]chromen-9(6H)-on [German] [ACD/IUPAC Name]
3,4,6a,10-Tetrahydroxy-6a,7-dihydroindeno[2,1-c]chromen-9(6H)-one [ACD/IUPAC Name]
3,4,6a,10-Tétrahydroxy-6a,7-dihydroindéno[2,1-c]chromén-9(6H)-one [French] [ACD/IUPAC Name]
475-25-2 [RN]
Benz[b]indeno[1,2-d]pyran-9(6H)-one, 6a,7-dihydro-3,4,6a,10-tetrahydroxy- [ACD/Index Name]
haematein [Wiki]
Hematein [Wiki]
207-492-8 [EINECS]

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

51230_FLUKA [DBID]
AI3-63013 [DBID]
AIDS011885 [DBID]
AIDS-011885 [DBID]
BRN 0093039 [DBID]
DivK1c_006580 [DBID]
KBio1_001524 [DBID]
KBio2_001706 [DBID]
KBio2_004274 [DBID]
KBio2_006842 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 753.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 289.0±26.4 °C
Index of Refraction: 1.822
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 82.63
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 50.22
Polar Surface Area: 107 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 110.4±5.0 dyne/cm
Molar Volume: 169.1±5.0 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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-014  (Modified Grain method)
    MP  (exp database):  250 dec deg C
    Subcooled liquid VP: 1.98E-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):  4.511e+004
       log Kow used: -0.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1225.2 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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 :   5.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -15.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9498
   Biowin2 (Non-Linear Model)     :   0.8522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5573
   Biowin6 (MITI Non-Linear Model):   0.3023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0043
 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):  2.64E-009 Pa (1.98E-011 mm Hg)
  Log Koa (Koawin est  ): 15.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  946 
   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 = 322.4037 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.887 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.355000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.047 Min
   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    :  16.84
      Log Koc:  1.226 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+014  hours   (7.828E+012 days)
    Half-Life from Model Lake :  2.05E+015  hours   (8.54E+013 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       1.14e-005       0.281        1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr


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