ChemSpider 2D Image | (15S,16S,18S)-16-Hydroxy-15-methyl-16-[(propylamino)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 | C29H28N4O3

(15S,16S,18S)-16-Hydroxy-15-methyl-16-[(propylamino)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 FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID116468

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15S,16S,18S)-16-Hydroxy-15-methyl-16-[(propylamino)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,18S)-16-Hydroxy-15-methyl-16-[(propylamino)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,18S)-16-Hydroxy-15-méthyl-16-[(propylamino)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-6-methyl-7-[(propylamino)methyl]-, (6S,7S,9S)- [ACD/Index Name]
134931-91-2 [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-9-methyl-10-((propylamino)methyl)-, (9S-(9α,10β,12α))-

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

NA 0359 [DBID]
NA-0359 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 706.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.8±32.9 °C
Index of Refraction: 1.803
Molar Refractivity: 133.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.00
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 16.78
Polar Surface Area: 80 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 311.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-020  (Modified Grain method)
    Subcooled liquid VP: 3.94E-017 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):  0.001403
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -21.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2430
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5105  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3993
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5624
 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):  5.25E-015 Pa (3.94E-017 mm Hg)
  Log Koa (Koawin est  ): 26.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+008 
       Octanol/air (Koa) model:  1.52E+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 = 406.0047 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.968 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    :  3.45E+004
      Log Koc:  4.538 

 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 = 3.558 (BCF = 3611)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.578E+019  hours   (3.991E+018 days)
    Half-Life from Model Lake : 1.045E+021  hours   (4.354E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       8.96e-007       0.632        1000       
   Water     1.91            4.32e+003    1000       
   Soil      70.2            8.64e+003    1000       
   Sediment  27.9            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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