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Search term: epsilon-rhodomycinone (Found by approved synonym)

ChemSpider 2D Image | Epsilon-rhodomycinone | C22H20O9

ε-rhodomycinone

  • Molecular FormulaC22H20O9
  • Average mass428.389 Da
  • Monoisotopic mass428.110718 Da
  • ChemSpider ID89628
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2R,4S)-2-Éthyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,12-pentahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)- [ACD/Index Name]
Methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate [ACD/IUPAC Name]
methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
Methyl-(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]
ε-rhodomycinone
&ε;-rhodomycinone
??-rhodomycinone
132677-57-7 [RN]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,12-pentahydroxy-6,11-dioxo-, methyl ester, (1R-(1α,2β,4β))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12425 [DBID]
NSC 196524 [DBID]
ZINC03850731 [DBID]
  • Miscellaneous
    • Chemical Class:

      A carboxylic ester that is the methyl ester of (1<stereo>R</stereo>,2<stereo>R</stereo>,4<stereo>S</stereo>)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic aci d. ChEBI CHEBI:75291
      A carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic aci; d. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75291

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

Density: 1.6±0.1 g/cm3
Boiling Point: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 211.9±25.0 °C
Index of Refraction: 1.705
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 429.43
ACD/KOC (pH 5.5): 2567.19
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 19.99
ACD/KOC (pH 7.4): 119.47
Polar Surface Area: 162 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 86.5±3.0 dyne/cm
Molar Volume: 268.8±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-018  (Modified Grain method)
    Subcooled liquid VP: 7.29E-016 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):  0.2593
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  479.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Benzyl Alcohols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -17.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1083
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5134
   Biowin6 (MITI Non-Linear Model):   0.2192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3229
 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):  9.72E-014 Pa (7.29E-016 mm Hg)
  Log Koa (Koawin est  ): 21.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+007 
       Octanol/air (Koa) model:  1.38E+009 
   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 =  57.6109 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 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    :  34.3
      Log Koc:  1.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.494 (BCF = 31.21)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.197E+016  hours   (1.332E+015 days)
    Half-Life from Model Lake : 3.488E+017  hours   (1.453E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00068         4.46         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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