ChemSpider 2D Image | Dihydroteleocidin B | C28H43N3O2

Dihydroteleocidin B

  • Molecular FormulaC28H43N3O2
  • Average mass453.660 Da
  • Monoisotopic mass453.335541 Da
  • ChemSpider ID2299169

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,7S,10R,13S)-13-Ethyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-bis(1-methylethyl)-6H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one
(4S,7S,10R,13S)-13-Ethyl-4-(hydroxymethyl)-7,10-diisopropyl-8,10,13-trimethyl-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,10R,13S)-13-Ethyl-4-(hydroxymethyl)-7,10-diisopropyl-8,10,13-trimethyl-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,10R,13S)-13-Éthyl-4-(hydroxyméthyl)-7,10-diisopropyl-8,10,13-triméthyl-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-ethyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-bis(1-methylethyl)-, (4S,7S,10R,13S)- [ACD/Index Name]
7491-76-1 [RN]
Dihydroteleocidin B
6H-Benzo(g)(1,4)diazonino(7,6,5-cd)indol-6-one, 13-ethyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-bis(1-methylethyl)-, (4S-(4R*,7R*,10S*,13S*))-
Teleocidin B, dihydro-

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

96A4OVM68C [DBID]
UNII:96A4OVM68C [DBID]
UNII-96A4OVM68C [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: 669.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 358.9±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21147.86
ACD/KOC (pH 5.5): 43405.68
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21158.91
ACD/KOC (pH 7.4): 43428.37
Polar Surface Area: 68 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 431.8±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-017  (Modified Grain method)
    Subcooled liquid VP: 9.32E-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):  0.0001339
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.910E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -14.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3820
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2735
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7324
 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):  1.24E-012 Pa (9.32E-015 mm Hg)
  Log Koa (Koawin est  ): 21.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+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 = 255.8499 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   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    :  1.415E+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 = 3.982 (BCF = 9584)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.503E+013  hours   (1.46E+012 days)
    Half-Life from Model Lake : 3.821E+014  hours   (1.592E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00255         1            1000       
   Water     0.782           4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  52.9            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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