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Search term: AIEGEPAELPMAPY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,8-Dihydroxy-3-methyl-6-((3-methyl-2-butenyl)oxy)anthra-9,10-quinone | C20H18O5

1,8-Dihydroxy-3-methyl-6-((3-methyl-2-butenyl)oxy)anthra-9,10-quinone

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID335555

More details:

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

1,8-Dihydroxy-3-methyl-6-((3-methyl-2-butenyl)oxy)anthra-9,10-quinone
1,8-Dihydroxy-3-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,8-Dihydroxy-3-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-9,10-anthraquinone [ACD/IUPAC Name]
1,8-Dihydroxy-3-méthyl-6-[(3-méthyl-2-butén-1-yl)oxy]-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,8-dihydroxy-3-methyl-6-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
Madagascine

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

AIDS142920 [DBID]
AIDS-142920 [DBID]
NSC661745 [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: 583.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 211.6±23.6 °C
Index of Refraction: 1.642
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3042.80
ACD/KOC (pH 5.5): 10083.00
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 49.22
ACD/KOC (pH 7.4): 163.09
Polar Surface Area: 84 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 255.6±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.007773
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3076 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.794E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0183
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3954
   Biowin6 (MITI Non-Linear Model):   0.1201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5684
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  1.22E+003 
   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 = 267.9434 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.742 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  5678
      Log Koc:  3.754 

 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 = 3.366 (BCF = 2324)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.365E+007  hours   (3.902E+006 days)
    Half-Life from Model Lake : 1.022E+009  hours   (4.257E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.00636         0.384        1000       
   Water     2.9             900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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