ChemSpider 2D Image | histrionicotoxin | C19H25NO

histrionicotoxin

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID4941928
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(2S,6R,7S,8S)-7-[(1Z)-1-Buten-3-in-1-yl]-2-[(2Z)-2-penten-4-in-1-yl]-1-azaspiro[5.5]undecan-8-ol [German] [ACD/IUPAC Name]
(2S,6R,7S,8S)-7-[(1Z)-1-Buten-3-yn-1-yl]-2-[(2Z)-2-penten-4-yn-1-yl]-1-azaspiro[5.5]undecan-8-ol [ACD/IUPAC Name]
(2S,6R,7S,8S)-7-[(1Z)-1-Butén-3-yn-1-yl]-2-[(2Z)-2-pentén-4-yn-1-yl]-1-azaspiro[5.5]undécan-8-ol [French] [ACD/IUPAC Name]
(2S,6R,7S,8S)-7-[(1Z)-But-1-en-3-yn-1-yl]-2-[(2Z)-pent-2-en-4-yn-1-yl]-1-azaspiro[5.5]undecan-8-ol
1-Azaspiro[5.5]undecan-8-ol, 7-[(1Z)-1-buten-3-yn-1-yl]-2-[(2Z)-2-penten-4-yn-1-yl]-, (2S,6R,7S,8S)- [ACD/Index Name]
34272-51-0 [RN]
histrionicotoxin [Wiki]
(2S,6R,7S,8S)-7-[(Z)-but-1-en-3-ynyl]-2-[(Z)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-8-ol
1-Azaspiro(5.5)undecan-8-ol, 7-(1-buten-3-ynyl)-2-(2-penten-4-ynyl)-, (6R-(6α(2S*(Z)),7β(Z),8α))-
1-Azaspiro(5.5)undecan-8-ol, 7-(1Z)-1-buten-3-ynyl-2-(2Z)-2-penten-4-ynyl-, (2S,6R,7S,8S)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 411.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±6.0 kJ/mol
Flash Point: 84.1±16.6 °C
Index of Refraction: 1.560
Molar Refractivity: 86.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.48
Polar Surface Area: 32 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 267.5±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-007 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):  101.5
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -7.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7412
   Biowin2 (Non-Linear Model)     :   0.3749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3609
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0579
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.8105 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 291.5705 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.333 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.413 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.143500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.281000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.002 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   723.471 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3887
      Log Koc:  3.590 

 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 = 2.173 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.85E+006  hours   (1.604E+005 days)
    Half-Life from Model Lake :   4.2E+007  hours   (1.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0112          0.909        1000       
   Water     13.1            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.63            8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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