ChemSpider 2D Image | (6S,7S)-6,10,15,16-Tetrahydroxy-7-methoxy-3,11-dimethyl-6,7-dihydrotetraceno[2,1-g]isoquinoline-1,9,14(2H)-trione | C28H21NO8

(6S,7S)-6,10,15,16-Tetrahydroxy-7-methoxy-3,11-dimethyl-6,7-dihydrotetraceno[2,1-g]isoquinoline-1,9,14(2H)-trione

  • Molecular FormulaC28H21NO8
  • Average mass499.468 Da
  • Monoisotopic mass499.126709 Da
  • ChemSpider ID4590039
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6S,7S)-6,10,15,16-Tetrahydroxy-7-methoxy-3,11-dimethyl-6,7-dihydrotetraceno[2,1-g]isochinolin-1,9,14(2H)-trion [German] [ACD/IUPAC Name]
(6S,7S)-6,10,15,16-Tétrahydroxy-7-méthoxy-3,11-diméthyl-6,7-dihydrotétracéno[2,1-g]isoquinoléine-1,9,14(2H)-trione [French] [ACD/IUPAC Name]
(6S,7S)-6,10,15,16-Tetrahydroxy-7-methoxy-3,11-dimethyl-6,7-dihydrotetraceno[2,1-g]isoquinoline-1,9,14(2H)-trione [ACD/IUPAC Name]
Naphthaceno[2,1-g]isoquinoline-1,9,14(2H)-trione, 6,7-dihydro-6,10,15,16-tetrahydroxy-7-methoxy-3,11-dimethyl-, (6S,7S)- [ACD/Index Name]
(6S,7S)-6,10,15,16-TETRAHYDROXY-7-METHOXY-3,11-DIMETHYL-1,2,6,7,9,14-HEXAHYDRO-2-AZAHEXAPHENE-1,9,14-TRIONE
(6S,7S)-6,10,15,16-TETRAHYDROXY-7-METHOXY-3,11-DIMETHYL-6,7-DIHYDRO-2H-2-AZAHEXAPHENE-1,9,14-TRIONE
11052-01-0 [RN]
Eriamycin
Ericamycin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 897.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.6±3.0 kJ/mol
Flash Point: 496.3±34.3 °C
Index of Refraction: 1.802
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 66.02
ACD/KOC (pH 5.5): 255.40
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 105.1±5.0 dyne/cm
Molar Volume: 298.5±5.0 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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  819.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-024  (Modified Grain method)
    Subcooled liquid VP: 1.13E-020 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):  0.008871
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -23.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9470
   Biowin2 (Non-Linear Model)     :   0.2129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2418  (months      )
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0054
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3179
 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):  1.51E-018 Pa (1.13E-020 mm Hg)
  Log Koa (Koawin est  ): 28.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+012 
       Octanol/air (Koa) model:  1.16E+016 
   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 = 168.0215 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  2277
      Log Koc:  3.357 

 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 = 2.409 (BCF = 256.7)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.867E+022  hours   (7.778E+020 days)
    Half-Life from Model Lake : 2.036E+023  hours   (8.485E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       6.48e-005       0.869        1000       
   Water     5.64            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.66e+003 hr




                    

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