ChemSpider 2D Image | (5s,6r,7r,9r)-12-Hydroxy-6-Methoxy-5-Methyl-7-(Methylamino)-6,7,8,9-Tetrahydro-5h,14h-5,9-Epoxy-4b,9a,15-Triazadibenzo[b,H]cyclonona[1,2,3,4-Jkl]cyclopenta[e]-As-Indacen-14-One | C28H24N4O4

(5s,6r,7r,9r)-12-Hydroxy-6-Methoxy-5-Methyl-7-(Methylamino)-6,7,8,9-Tetrahydro-5h,14h-5,9-Epoxy-4b,9a,15-Triazadibenzo[b,H]cyclonona[1,2,3,4-Jkl]cyclopenta[e]-As-Indacen-14-One

  • Molecular FormulaC28H24N4O4
  • Average mass480.515 Da
  • Monoisotopic mass480.179749 Da
  • ChemSpider ID10137701

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,4R,6R)-11-Hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,17,19,21,23,25,27-decaen-16-on [German] [ACD/IUPAC Name]
(2S,3R,4R,6R)-11-Hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,17,19,21,23,25,27-decaen-16-one [ACD/IUPAC Name]
(2S,3R,4R,6R)-11-Hydroxy-3-méthoxy-2-méthyl-4-(méthylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,17,19,21,23,25,27-décaén-16-one [French] [ACD/IUPAC Name]
(5s,6r,7r,9r)-12-Hydroxy-6-Methoxy-5-Methyl-7-(Methylamino)-6,7,8,9-Tetrahydro-5h,14h-5,9-Epoxy-4b,9a,15-Triazadibenzo[b,H]cyclonona[1,2,3,4-Jkl]cyclopenta[e]-As-Indacen-14-One
6,10-Epoxy-6H,16H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-16-one, 7,8,9,10-tetrahydro-14-hydroxy-7-methoxy-6-methyl-8-(methylamino)-, (6S,7R,8R,10R)- [ACD/Index Name]
1ST

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

Density: 1.6±0.1 g/cm3
Boiling Point: 674.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 361.6±34.3 °C
Index of Refraction: 1.828
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.41
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 14.49
ACD/KOC (pH 7.4): 87.12
Polar Surface Area: 90 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 295.9±7.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-017  (Modified Grain method)
    Subcooled liquid VP: 2.04E-014 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):  0.006542
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5562 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -20.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5008
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4790  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4885  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6130
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7796
 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):  2.72E-012 Pa (2.04E-014 mm Hg)
  Log Koa (Koawin est  ): 25.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+006 
       Octanol/air (Koa) model:  4.56E+012 
   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 = 481.9753 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.978 Min
   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    :  1.294E+006
      Log Koc:  6.112 

 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 = 2.955 (BCF = 901.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+019  hours   (7.227E+017 days)
    Half-Life from Model Lake : 1.892E+020  hours   (7.884E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       1.11e-008       0.533        1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

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