ChemSpider 2D Image | (2R,3R,4S,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1~2,6~.0~7,28~.0~8,13~.0~15,19~.0~20,27~.0~21,26~]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione | C28H24N4O4

(2R,3R,4S,6S)-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-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

  • Molecular FormulaC28H24N4O4
  • Average mass480.515 Da
  • Monoisotopic mass480.179749 Da
  • ChemSpider ID2339265

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,6S)-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-8,10,12,14,19,21,23,25,27-nonaen-16,18-dion [German] [ACD/IUPAC Name]
(2R,3R,4S,6S)-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-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione [ACD/IUPAC Name]
(2R,3R,4S,6S)-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-8,10,12,14,19,21,23,25,27-nonaène-16,18-dione [French] [ACD/IUPAC Name]
6,10-Epoxy-6H,16H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonine-16,18(17H)-dione, 7,8,9,10-tetrahydro-7-methoxy-6-methyl-8-(methylamino)-, (6R,7R,8S,10S)- [ACD/Index Name]
(2R,3R,4S,6S)-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-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
125035-83-8 [RN]
141196-69-2 [RN]
7-Oxo Staurosporine
7-oxostaurosporine
9,13-Epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-1m)pyrrolo(3,4-j)(1,7)benzodiazonine-1,3(2H)-dione, 10,11,12,13-tetrahydro-10-methoxy-9-methyl-11-(methylamino)-, (9R-(9α,10β,11β,13α))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RK 1409 [DBID]
RK-1409 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
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: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 7.05
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 40.29
ACD/KOC (pH 7.4): 181.96
Polar Surface Area: 87 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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  786.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-019  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  0.00185
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -18.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6166
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4226  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4488  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6592
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9889
 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):  9.95E-014 Pa (7.46E-016 mm Hg)
  Log Koa (Koawin est  ): 23.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+007 
       Octanol/air (Koa) model:  1.05E+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 = 486.0937 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.843 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5259
      Log Koc:  3.721 

 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 = 3.450 (BCF = 2816)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.167E+016  hours   (3.82E+015 days)
    Half-Life from Model Lake :     1E+018  hours   (4.167E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       6.51e-005       0.528        1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.4            8.64e+003    1000       
   Sediment  24.4            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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