ChemSpider 2D Image | Methyl (1R,2R)-2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate | C22H18O9

Methyl (1R,2R)-2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate

  • Molecular FormulaC22H18O9
  • Average mass426.373 Da
  • Monoisotopic mass426.095093 Da
  • ChemSpider ID117896
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2R)-2-Éthyl-2,5,7,12-tétrahydroxy-4,6,11-trioxo-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-2,5,7,12-tetrahydroxy-4,6,11-trioxo-, methyl ester, (1R,2R)- [ACD/Index Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,12-tetrahydroxy-4,6,11-trioxo-, methyl ester, (1R-trans)-
Methyl (1R,2R)-2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R)-2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]
81341-47-1 [RN]
CID 133657
Maggiemycin
METHYL (1R,2R)-2-ETHYL-2,5,7,12-TETRAHYDROXY-4,6,11-TRIOXO-1,2,3,4,6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE
METHYL (1R,2R)-2-ETHYL-2,5,7,12-TETRAHYDROXY-4,6,11-TRIOXO-1,3-DIHYDROTETRACENE-1-CARBOXYLATE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 653.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 230.8±25.0 °C
Index of Refraction: 1.694
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 887.57
ACD/KOC (pH 5.5): 3159.75
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 5.23
Polar Surface Area: 158 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 268.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-018  (Modified Grain method)
    Subcooled liquid VP: 4.52E-015 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):  0.2922
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  971.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -19.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9574
   Biowin2 (Non-Linear Model)     :   0.7780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2119  (months      )
   Biowin4 (Primary Survey Model) :   3.2920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4858
   Biowin6 (MITI Non-Linear Model):   0.1618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8806
 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):  6.03E-013 Pa (4.52E-015 mm Hg)
  Log Koa (Koawin est  ): 23.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E+006 
       Octanol/air (Koa) model:  1.44E+011 
   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 =  41.3129 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.107 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    :  1134
      Log Koc:  3.055 

 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 = 1.919 (BCF = 82.93)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.372E+017  hours   (3.905E+016 days)
    Half-Life from Model Lake : 1.022E+019  hours   (4.26E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       2.26e-006       6.21         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr




                    

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