ChemSpider 2D Image | EMODIN 6,8-DIMETHYL ETHER | C17H14O5

EMODIN 6,8-DIMETHYL ETHER

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID320915

More details:

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

1-Hydroxy-6,8-dimethoxy-3-methyl-9,10-anthracenedione
1-Hydroxy-6,8-dimethoxy-3-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Hydroxy-6,8-dimethoxy-3-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1-Hydroxy-6,8-diméthoxy-3-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-Hydroxy-6,8-dimethoxy-3-methylanthra-9,10-quinone
5018-84-8 [RN]
9,10-Anthracenedione, 1-hydroxy-6,8-dimethoxy-3-methyl- [ACD/Index Name]
EMODIN 6,8-DIMETHYL ETHER
1,3-di-O-methylemodin
1-HYDROXY-6,8-DIMETHOXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1DI503336G [DBID]
AIDS131774 [DBID]
AIDS-131774 [DBID]
NSC624615 [DBID]
UNII:1DI503336G [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 199.8±23.6 °C
Index of Refraction: 1.628
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 715.11
ACD/KOC (pH 5.5): 3758.97
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 103.70
ACD/KOC (pH 7.4): 545.10
Polar Surface Area: 73 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 221.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-010  (Modified Grain method)
    Subcooled liquid VP: 5.17E-008 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):  0.7143
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0535
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5900
   Biowin6 (MITI Non-Linear Model):   0.3873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4236
 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):  6.89E-006 Pa (5.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  83.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4910 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.3
      Log Koc:  2.410 

 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 = 1.810 (BCF = 64.53)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.281E+008  hours   (2.617E+007 days)
    Half-Life from Model Lake : 6.852E+009  hours   (2.855E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000258        2.03         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.52            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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