ChemSpider 2D Image | Methyl (15R,16S,18S)-15,17-dimethyl-3-oxo-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-16-carboperoxoate | C28H23N3O5

Methyl (15R,16S,18S)-15,17-dimethyl-3-oxo-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-16-carboperoxoate

  • Molecular FormulaC28H23N3O5
  • Average mass481.499 Da
  • Monoisotopic mass481.163757 Da
  • ChemSpider ID2300069

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(15R,16S,18S)-15,17-Diméthyl-3-oxo-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-16-carboperoxoate de méthyle [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboperoxoic acid, 6,7,8,9,16,17-hexahydro-6,8-dimethyl-15-oxo-, methyl ester, (6R,7S,9S)- [ACD/Index Name]
Methyl (15R,16S,18S)-15,17-dimethyl-3-oxo-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-16-carboperoxoate [ACD/IUPAC Name]
Methyl-(15R,16S,18S)-15,17-dimethyl-3-oxo-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-16-carboperoxoat [German] [ACD/IUPAC Name]
108043-96-5 [RN]
9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-, methyl ester, (9R-(9α,10β,12α))-
Antibiotic KT 5822

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

KT 5822 [DBID]
KT-5822 [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: 1.806
Molar Refractivity: 128.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1666.71
ACD/KOC (pH 5.5): 7043.77
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1666.71
ACD/KOC (pH 7.4): 7043.77
Polar Surface Area: 84 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 297.7±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-016  (Modified Grain method)
    Subcooled liquid VP: 4.19E-013 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):  0.001968
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -15.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2133
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3505  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6193  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6457
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3641
 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):  5.59E-011 Pa (4.19E-013 mm Hg)
  Log Koa (Koawin est  ): 20.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+004 
       Octanol/air (Koa) model:  2.42E+008 
   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 = 298.9017 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.765 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    :  1.254E+005
      Log Koc:  5.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.749E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.991  years  
  Kb Half-Life at pH 7:      79.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.420 (BCF = 2629)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.311E+014  hours   (9.628E+012 days)
    Half-Life from Model Lake : 2.521E+015  hours   (1.05E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       3.42e-005       0.859        1000       
   Water     2.26            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  23.2            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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