ChemSpider 2D Image | Aloe emodin | C15H10O5

Aloe emodin

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID9792

More details:

Featured data source

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

1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthraquinone [ACD/IUPAC Name]
1,8-Dihydroxy-3-(hydroxyméthyl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)- [ACD/Index Name]
Aloe emodin [Wiki]

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

AIDS048396 [DBID]
AIDS-048396 [DBID]
BRN 2059062 [DBID]
C10294 [DBID]
NCI60_003685 [DBID]
NSC 38628 [DBID]
NSC38628 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 311.9±26.6 °C
Index of Refraction: 1.746
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 86.35
ACD/KOC (pH 5.5): 799.66
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 18.01
Polar Surface Area: 95 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 88.5±3.0 dyne/cm
Molar Volume: 169.7±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-012  (Modified Grain method)
    MP  (exp database):  223.5 deg C
    Subcooled liquid VP: 4.24E-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):  45.8
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5018.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -13.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0229
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4186
   Biowin6 (MITI Non-Linear Model):   0.2401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 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):  5.65E-008 Pa (4.24E-010 mm Hg)
  Log Koa (Koawin est  ): 16.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.1 
       Octanol/air (Koa) model:  2.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3146 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.657 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    :  48.06
      Log Koc:  1.682 

 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 = 0.136 (BCF = 1.367)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.375E+011  hours   (1.823E+010 days)
    Half-Life from Model Lake : 4.773E+012  hours   (1.989E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000173        5.31         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.292           3.24e+003    0          
     Persistence Time: 775 hr


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