ChemSpider 2D Image | Gephyrotoxin | C19H29NO

Gephyrotoxin

  • Molecular FormulaC19H29NO
  • Average mass287.440 Da
  • Monoisotopic mass287.224915 Da
  • ChemSpider ID4942391
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

2-{(1R,3aR,5aR,6R,9aS)-6-[(2Z)-2-Penten-4-in-1-yl]dodecahydropyrrolo[1,2-a]chinolin-1-yl}ethanol [German] [ACD/IUPAC Name]
2-{(1R,3aR,5aR,6R,9aS)-6-[(2Z)-2-Pentén-4-yn-1-yl]dodécahydropyrrolo[1,2-a]quinoléin-1-yl}éthanol [French] [ACD/IUPAC Name]
2-{(1R,3aR,5aR,6R,9aS)-6-[(2Z)-2-Penten-4-yn-1-yl]dodecahydropyrrolo[1,2-a]quinolin-1-yl}ethanol [ACD/IUPAC Name]
Gephyrotoxin [Wiki]
Histrionicotoxin D
HTX D
Pyrrolo[1,2-a]quinoline-1-ethanol, dodecahydro-6-[(2Z)-2-penten-4-yn-1-yl]-, (1R,3aR,5aR,6R,9aS)- [ACD/Index Name]
(1S,3aS,5aS,6S(Z),9aR,10R)Dodecahydro-6-(2-penten-4-yl)pyrrolo(1,2-a)quinoline-1-ethanol
75685-48-2 [RN]
Pyrrolo(1,2-a)quinoline-1-ethanol, dodecahydro-6-(2-penten-4-ynyl)-, (1R-(1α,3aβ,5aα,6α(Z),9aα))-
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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: 408.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±6.0 kJ/mol
Flash Point: 183.3±17.7 °C
Index of Refraction: 1.557
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.64
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.30
Polar Surface Area: 23 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 270.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  25.94
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.018E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5642
   Biowin2 (Non-Linear Model)     :   0.1017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2942
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8179
 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):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.3211 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 180.2011 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.754 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.712 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.711E+004
      Log Koc:  4.233 

 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 = 2.686 (BCF = 485.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.04E+005  hours   (2.933E+004 days)
    Half-Life from Model Lake :  7.68E+006  hours   (3.2E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0223          1.46         1000       
   Water     12.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  7.35            8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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