ChemSpider 2D Image | ?-hydroxyemodin | C15H10O6

?-hydroxyemodin

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID320912

More details:






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

?-hydroxyemodin
1,3,8-Trihydroxy-6-(hydroxymethyl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,3,8-Trihydroxy-6-(hydroxymethyl)-9,10-anthraquinone [ACD/IUPAC Name]
1,3,8-Trihydroxy-6-(hydroxyméthyl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone
481-73-2 [RN]
9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)- [ACD/Index Name]
ω-Hydroxyemodin
??-hydroxyemodin
[481-73-2]
More...

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

O2H2Z421AP [DBID]
AIDS131771 [DBID]
AIDS-131771 [DBID]
CCRIS 1319 [DBID]
NSC624612 [DBID]
UNII:O2H2Z421AP [DBID]
UNII-O2H2Z421AP [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 672.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 374.4±28.0 °C
Index of Refraction: 1.783
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 59.58
ACD/KOC (pH 5.5): 589.77
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.17
Polar Surface Area: 115 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 103.0±3.0 dyne/cm
Molar Volume: 168.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-013  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  95.38
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3322.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -17.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1311
   Biowin2 (Non-Linear Model)     :   0.8678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8508  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.2235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0382
 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):  4.85E-009 Pa (3.64E-011 mm Hg)
  Log Koa (Koawin est  ): 19.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  618 
       Octanol/air (Koa) model:  9.1E+006 
   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 = 203.8290 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  77.84
      Log Koc:  1.891 

 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 = -0.234 (BCF = 0.5835)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.326E+015  hours   (1.802E+014 days)
    Half-Life from Model Lake : 4.719E+016  hours   (1.966E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.48e-007       1.26         1000       
   Water     18.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 755 hr




                    

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