ChemSpider 2D Image | TELEOCIDIN B3 | C28H41N3O2

TELEOCIDIN B3

  • Molecular FormulaC28H41N3O2
  • Average mass451.644 Da
  • Monoisotopic mass451.319885 Da
  • ChemSpider ID157178

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,7S,10S,13S)-4-(Hydroxymethyl)-7,10-diisopropyl-8,10,13-trimethyl-13-vinyl-1,3,4,5,7,8,10,11,12,13-decahydro-6H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-on [German] [ACD/IUPAC Name]
(4S,7S,10S,13S)-4-(Hydroxymethyl)-7,10-diisopropyl-8,10,13-trimethyl-13-vinyl-1,3,4,5,7,8,10,11,12,13-decahydro-6H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one [ACD/IUPAC Name]
(4S,7S,10S,13S)-4-(Hydroxyméthyl)-7,10-diisopropyl-8,10,13-triméthyl-13-vinyl-1,3,4,5,7,8,10,11,12,13-décahydro-6H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one [French] [ACD/IUPAC Name]
6H-Benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one, 13-ethenyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-bis(1-methylethyl)-, (4S,7S,10S,13S)- [ACD/Index Name]
95189-06-3 [RN]
TELEOCIDIN B3
(4S,7S,10S,13S)-13-ethenyl-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-di(propan-2-yl)-1,3,4,5,7,8,10,11,12,13-decahydro-6H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one
(6S,9S,14S,17S)-17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-bis(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-tetraen-8-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL488007/
teleocidin B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

X0B44DSO4D [DBID]
UNII:X0B44DSO4D [DBID]
UNII-X0B44DSO4D [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 667.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 357.7±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 137.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8843.83
ACD/KOC (pH 5.5): 23256.88
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8846.94
ACD/KOC (pH 7.4): 23265.05
Polar Surface Area: 68 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 415.1±3.0 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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-017  (Modified Grain method)
    Subcooled liquid VP: 9.94E-015 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):  0.0001803
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.505E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -14.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3830
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5529  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8994
 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):  1.33E-012 Pa (9.94E-015 mm Hg)
  Log Koa (Koawin est  ): 21.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+006 
       Octanol/air (Koa) model:  1.4E+009 
   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 = 280.8338 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.422 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.415E+006
      Log Koc:  6.151 

 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 = 3.877 (BCF = 7525)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.695E+013  hours   (1.956E+012 days)
    Half-Life from Model Lake : 5.122E+014  hours   (2.134E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.00208         0.909        1000       
   Water     0.805           4.32e+003    1000       
   Soil      47.5            8.64e+003    1000       
   Sediment  51.7            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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