ChemSpider 2D Image | 3,7,8,10,12b-Pentahydroxy-9,12-dimethoxy-3-(1-methyl-2-aziridinyl)-3,4,4a,12b-tetrahydro-1,6(2H,5H)-tetraphenedione | C23H25NO9

3,7,8,10,12b-Pentahydroxy-9,12-dimethoxy-3-(1-methyl-2-aziridinyl)-3,4,4a,12b-tetrahydro-1,6(2H,5H)-tetraphenedione

  • Molecular FormulaC23H25NO9
  • Average mass459.446 Da
  • Monoisotopic mass459.152924 Da
  • ChemSpider ID140951

More details:

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

3,7,8,10,12b-Pentahydroxy-9,12-dimethoxy-3-(1-methyl-2-aziridinyl)-3,4,4a,12b-tetrahydro-1,6(2H,5H)-tetraphendion [German] [ACD/IUPAC Name]
3,7,8,10,12b-Pentahydroxy-9,12-dimethoxy-3-(1-methyl-2-aziridinyl)-3,4,4a,12b-tetrahydro-1,6(2H,5H)-tetraphenedione [ACD/IUPAC Name]
3,7,8,10,12b-Pentahydroxy-9,12-diméthoxy-3-(1-méthyl-2-aziridinyl)-3,4,4a,12b-tétrahydro-1,6(2H,5H)-tétraphènedione [French] [ACD/IUPAC Name]
Benz[a]anthracene-1,6(2H,5H)-dione, 3,4,4a,12b-tetrahydro-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3-(1-methyl-2-aziridinyl)- [ACD/Index Name]
154163-93-6 [RN]
3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3-(1-methylaziridin-2-yl)-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione
3,7,8,10,12B-PENTAHYDROXY-9,12-DIMETHOXY-3-(1-METHYLAZIRIDIN-2-YL)-3,4,4A,12B-TETRAHYDROTETRAPHENE-1,6(2H,5H)-DIONE
Azicemicin A
Benz(a)anthracene-1,6(2H,5H)-dione, 3,4,4a,12b-tetrahydro-9,12-dimethoxy-3-(1-methyl-2-aziridinyl)-3,7,8,10,12b-pentahydroxy-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 706.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 381.1±32.9 °C
Index of Refraction: 1.746
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 93.0±3.0 dyne/cm
Molar Volume: 283.7±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-019  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  9673
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4644e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.250E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -24.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3275
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8281
 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):  1.36E-014 Pa (1.02E-016 mm Hg)
  Log Koa (Koawin est  ): 25.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+008 
       Octanol/air (Koa) model:  1.56E+013 
   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 = 255.7074 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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    :  46.39
      Log Koc:  1.666 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.718E+023  hours   (1.966E+022 days)
    Half-Life from Model Lake : 5.147E+024  hours   (2.145E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.23e-010       1            1000       
   Water     49              4.32e+003    1000       
   Soil      50.9            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.64e+003 hr

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