ChemSpider 2D Image | echinulin | C29H39N3O2

echinulin

  • Molecular FormulaC29H39N3O2
  • Average mass461.639 Da
  • Monoisotopic mass461.304230 Da
  • ChemSpider ID103122

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3S,6S)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3-Méthyl-6-{[2-(2-méthyl-3-butén-2-yl)-5,7-bis(3-méthyl-2-butén-1-yl)-1H-indol-3-yl]méthyl}-2,5-pipérazinedione [French] [ACD/IUPAC Name]
(3S,6S)-3-Methyl-6-{[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}piperazine-2,5-dione
(3S-cis)-3-[[2-(1,1-Dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl]methyl]-6-methyl-2,5-piperazinedione
1859-87-6 [RN]
2,5-Piperazinedione, 3-[[2-(1,1-dimethyl-2-propen-1-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl]-6-methyl-, (3S,6S)- [ACD/Index Name]
echinulin
echinuline
(3S,6S)-3-[[2-(1,1-dimethyl-2-propen-1-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl]-6-methyl-2,5-piperazinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3DP19VPN8U [DBID]
AIDS210367 [DBID]
AIDS-210367 [DBID]
UNII:3DP19VPN8U [DBID]
UNII-3DP19VPN8U [DBID]
  • Miscellaneous

    • Chemical Class:

      An indole alkaloid with formula C29H39N3O2. It is a fungal metabolite found in several Aspergillus species. ChEBI CHEBI:68193

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

Density: 1.1±0.1 g/cm3
Boiling Point: 695.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 374.3±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9216.65
ACD/KOC (pH 5.5): 23956.91
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9216.65
ACD/KOC (pH 7.4): 23956.91
Polar Surface Area: 74 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 432.0±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-017  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  0.002178
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.8634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6339  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4323
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0358
 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):  1.1E-011 Pa (8.22E-014 mm Hg)
  Log Koa (Koawin est  ): 17.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+005 
       Octanol/air (Koa) model:  2.6E+004 
   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 = 431.3226 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.855 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.656E+007
      Log Koc:  7.219 

 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 = 4.495 (BCF = 3.124e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.677E+008  hours   (4.032E+007 days)
    Half-Life from Model Lake : 1.056E+010  hours   (4.398E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.000966        0.208        1000       
   Water     0.922           4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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