ChemSpider 2D Image | (1S,2S,3R,11R,14S)-2-Hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0~1,12~.0~3,11~.0~4,9~]octadeca-4,6,8-triene-13,17-dione | C24H22N4O4S2

(1S,2S,3R,11R,14S)-2-Hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

  • Molecular FormulaC24H22N4O4S2
  • Average mass494.586 Da
  • Monoisotopic mass494.108246 Da
  • ChemSpider ID17257467

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,2S,3R,11R,14S)-2-Hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-13,17-dion [German] [ACD/IUPAC Name]
(1S,2S,3R,11R,14S)-2-Hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione [ACD/IUPAC Name]
(1S,2S,3R,11R,14S)-2-Hydroxy-14-[(1R)-1-hydroxyéthyl]-3-(1H-indol-3-yl)-18-méthyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadéca-4,6,8-triène-13,17-dione [French] [ACD/IUPAC Name]
3,11a-(Iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indole-4,12(3H)-dione, 5a,6,10b,11-tetrahydro-11-hydroxy-3-[(1R)-1-hydroxyethyl]-10b-(1H-indol-3-yl)-13-methyl-, (3S,5aR,10bR,11S,11 aS)- [ACD/Index Name]
(3S,5aR,10bS,11S,11aS)-11-hydroxy-3-(1-hydroxyethyl)-10b-(1H-indol-3-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione
bionectin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517479/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 855.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 471.1±34.3 °C
Index of Refraction: 1.871
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.49
ACD/KOC (pH 5.5): 648.19
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.51
ACD/KOC (pH 7.4): 648.42
Polar Surface Area: 160 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 109.3±5.0 dyne/cm
Molar Volume: 289.9±5.0 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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-023  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.002475
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.967E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -16.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4643
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0896
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4196
 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):  1.39E-017 Pa (1.04E-019 mm Hg)
  Log Koa (Koawin est  ): 22.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+011 
       Octanol/air (Koa) model:  1.05E+010 
   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 = 573.7748 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.422 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    :  1754
      Log Koc:  3.244 

 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 = 3.605 (BCF = 4032)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.241E+014  hours   (3.434E+013 days)
    Half-Life from Model Lake :  8.99E+015  hours   (3.746E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.00212         0.447        1000       
   Water     1.09            4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 9.88e+003 hr

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