ChemSpider 2D Image | (15S,16S,18R)-16-Hydroxy-16-{[(2-hydroxyethyl)amino]methyl}-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-nonaen-3 -one | C28H26N4O4

(15S,16S,18R)-16-Hydroxy-16-{[(2-hydroxyethyl)amino]methyl}-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 -one

  • Molecular FormulaC28H26N4O4
  • Average mass482.530 Da
  • Monoisotopic mass482.195404 Da
  • ChemSpider ID169702

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15S,16S,18R)-16-Hydroxy-16-{[(2-hydroxyethyl)amino]methyl}-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 -on [German] [ACD/IUPAC Name]
(15S,16S,18R)-16-Hydroxy-16-{[(2-hydroxyethyl)amino]methyl}-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 -one [ACD/IUPAC Name]
(15S,16S,18R)-16-Hydroxy-16-{[(2-hydroxyéthyl)amino]méthyl}-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-nonaén-3 -one [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocin-15-one, 6,7,8,9,16,17-hexahydro-7-hydroxy-7-[[(2-hydroxyethyl)amino]methyl]-6-methyl-, (6S,7S,9R)- [ACD/Index Name]
134886-07-0 [RN]
9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(((2-hydroxyethyl)amino)methyl)-9-methyl-, (9S-(9α,10β,12α))-

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

NA 0362 [DBID]
NA-0362 [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: 769.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 419.4±32.9 °C
Index of Refraction: 1.839
Molar Refractivity: 130.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 2.65
ACD/KOC (pH 7.4): 27.05
Polar Surface Area: 101 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 74.5±7.0 dyne/cm
Molar Volume: 293.8±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-022  (Modified Grain method)
    Subcooled liquid VP: 5.82E-019 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):  0.02869
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.068E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -22.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0852
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6371  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2445
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3501
 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):  7.76E-017 Pa (5.82E-019 mm Hg)
  Log Koa (Koawin est  ): 26.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+010 
       Octanol/air (Koa) model:  1.55E+014 
   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 = 408.8494 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.836 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    :  1043
      Log Koc:  3.018 

 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 = 1.715 (BCF = 51.82)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+021  hours   (1.448E+020 days)
    Half-Life from Model Lake : 3.792E+022  hours   (1.58E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       2.56e-006       0.628        1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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