ChemSpider 2D Image | (–)-Teleocidin A-2 | C27H39N3O2

(–)-Teleocidin A-2

  • Molecular FormulaC27H39N3O2
  • Average mass437.617 Da
  • Monoisotopic mass437.304230 Da
  • ChemSpider ID10472344
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(–)-Teleocidin A-2
Lyngbyatoxin
(2S,5S)-9-[(3R)-3,7-Dimethyl-1,6-octadien-3-yl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-on [German] [ACD/IUPAC Name]
(2S,5S)-9-[(3R)-3,7-Dimethyl-1,6-octadien-3-yl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [ACD/IUPAC Name]
(2S,5S)-9-[(3R)-3,7-Diméthyl-1,6-octadién-3-yl]-5-(hydroxyméthyl)-2-isopropyl-1-méthyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [French] [ACD/IUPAC Name]
(2S,5S)-9-[(3R)-3,7-Dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
3H-1,4-Diazonino[7,6,5-cd]indol-3-one, 9-[(1R)-1-ethenyl-1,5-dimethyl-4-hexen-1-yl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- [ACD/Index Name]
70497-14-2 [RN]
lyngbyatoxin A
Lyngbyatoxin-a [Wiki]
More...

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

CCRIS 4044 [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: 665.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 356.0±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4951.11
ACD/KOC (pH 5.5): 15355.20
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4951.34
ACD/KOC (pH 7.4): 15355.87
Polar Surface Area: 68 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 412.7±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-017  (Modified Grain method)
    Subcooled liquid VP: 1.26E-014 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):  0.0004941
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.576E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -14.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5736
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7961  (months      )
   Biowin4 (Primary Survey Model) :   3.0413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2006
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1967
 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):  1.68E-012 Pa (1.26E-014 mm Hg)
  Log Koa (Koawin est  ): 21.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+006 
       Octanol/air (Koa) model:  2.55E+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 = 364.8535 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.107 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   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    :  9.152E+005
      Log Koc:  5.962 

 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 = 3.562 (BCF = 3644)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.164E+013  hours   (9.017E+011 days)
    Half-Life from Model Lake : 2.361E+014  hours   (9.836E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.00311         0.334        1000       
   Water     2.06            1.44e+003    1000       
   Soil      35.3            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 4.42e+003 hr




                    

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