ChemSpider 2D Image | Rhein | C15H8O6

Rhein

  • Molecular FormulaC15H8O6
  • Average mass284.220 Da
  • Monoisotopic mass284.032074 Da
  • ChemSpider ID9762

More details:



Featured data source



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

2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo- [ACD/Index Name]
4,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracencarbonsäure [German] [ACD/IUPAC Name]
4,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid [ACD/IUPAC Name]
4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Acide 4,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylique [French] [ACD/IUPAC Name]
Cassic acid
Chrysazin-3-carboxylic acid
Monorhein
Rheic acid
Rhein [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

275611_ALDRICH [DBID]
AIDS001379 [DBID]
AIDS-001379 [DBID]
BRN 2222155 [DBID]
C10401 [DBID]
CCRIS 5129 [DBID]
MLS000069639 [DBID]
NCGC00023342-03 [DBID]
NSC 38629 [DBID]
NSC38629 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 597.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 329.4±26.6 °C
Index of Refraction: 1.761
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 8.18
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 94.9±3.0 dyne/cm
Molar Volume: 168.5±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-012  (Modified Grain method)
    Subcooled liquid VP: 2.01E-010 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):  2.448
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0344
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6486
   Biowin6 (MITI Non-Linear Model):   0.5024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0022
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 17.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  3.61E+004 
   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 =  17.0991 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.506 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    :  44.47
      Log Koc:  1.648 

 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: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.973E+011  hours   (3.739E+010 days)
    Half-Life from Model Lake : 9.789E+012  hours   (4.079E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       5.14e-005       15           1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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