ChemSpider 2D Image | (15S,16S,18R)-4-Amino-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1~15,18~.0~2,6~.0~7,27~.0~8,13~.0~19,26~.0~20,25~]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dion e | C26H20N4O5

(15S,16S,18R)-4-Amino-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dion e

  • Molecular FormulaC26H20N4O5
  • Average mass468.461 Da
  • Monoisotopic mass468.143372 Da
  • ChemSpider ID129922

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15S,16S,18R)-4-Amino-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3,5-dion [German] [ACD/IUPAC Name]
(15S,16S,18R)-4-Amino-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dion 
e [ACD/IUPAC Name]
(15S,16S,18R)-4-Amino-16-hydroxy-16-(hydroxyméthyl)-15-méthyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaène-3,5-dion 
e [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-15,17(16H)-dione, 16-amino-6,7,8,9-tetrahydro-7-hydroxy-7-(hydroxymethyl)-6-methyl-, (6S,7S,9R)- [ACD/Index Name]
(9S-(9α,10α,12α))-2-Amino-9,10,11,12-tetrahydro-10-hy droxy-10-(hydroxymethyl)-9-methyl-9,12-epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-I)(1,6)benzodiazocine-1,3(2H)-dione
118777-50-7 [RN]
9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-1,3(2H)-dione, 2-amino-9,10,11,12-tetrahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, (9S-(9α,10α,12α))-

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

KT 6124 [DBID]
KT-6124 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 709.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 382.9±35.7 °C
Index of Refraction: 1.920
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.34
ACD/KOC (pH 5.5): 516.74
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.34
ACD/KOC (pH 7.4): 516.74
Polar Surface Area: 123 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 90.7±7.0 dyne/cm
Molar Volume: 257.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-023  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  0.07106
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  503.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -20.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4425
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4087  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0042
 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):  9.44E-018 Pa (7.08E-020 mm Hg)
  Log Koa (Koawin est  ): 24.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+011 
       Octanol/air (Koa) model:  8.45E+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 = 317.6084 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.247 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    :  69.05
      Log Koc:  1.839 

 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 = 1.440 (BCF = 27.55)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.281E+019  hours   (1.784E+018 days)
    Half-Life from Model Lake :  4.67E+020  hours   (1.946E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00158         0.808        1000       
   Water     5.03            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.765           3.89e+004    0          
     Persistence Time: 6.76e+003 hr

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