ChemSpider 2D Image | Emodin | C15H10O5


  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID3107

More details:

Featured data source

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

1,3,8-Trihydroxy-6-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1,3,8-Trihydroxy-6-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
518-82-1 [RN]
9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl- [ACD/Index Name]
Emodin [Wiki]
frangula emodin
Frangulic Acid

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

45170_FLUKA [DBID]
AI3-38286 [DBID]
AIDS001392 [DBID]
AIDS-001392 [DBID]
BRN 1888141 [DBID]
C.I. 75440 [DBID]
C10343 [DBID]
DivK1c_006428 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 586.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 322.8±23.6 °C
Index of Refraction: 1.745
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 360.24
ACD/KOC (pH 5.5): 2186.62
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 26.60
Polar Surface Area: 95 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 85.4±3.0 dyne/cm
Molar Volume: 170.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-012  (Modified Grain method)
    MP  (exp database):  257 deg C
    Subcooled liquid VP: 2.28E-009 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):  2.042
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0346
   Biowin2 (Non-Linear Model)     :   0.8275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.2049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4590
 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):  3.04E-007 Pa (2.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87 
       Octanol/air (Koa) model:  9.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1332
      Log Koc:  3.124 

 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 = 1.544 (BCF = 34.99)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+011  hours   (6.406E+009 days)
    Half-Life from Model Lake : 1.677E+012  hours   (6.989E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000105        1.28         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr


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