ChemSpider 2D Image | Pumiliotoxin 251D | C16H29NO

Pumiliotoxin 251D

  • Molecular FormulaC16H29NO
  • Average mass251.408 Da
  • Monoisotopic mass251.224915 Da
  • ChemSpider ID4944741
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Pumiliotoxin 251D
(6Z,8S,8aS)-8-Methyl-6-[(2R)-2-methylhexyliden]octahydro-8-indolizinol [German] [ACD/IUPAC Name]
(6Z,8S,8aS)-8-Methyl-6-[(2R)-2-methylhexylidene]octahydro-8-indolizinol [ACD/IUPAC Name]
(6Z,8S,8aS)-8-Méthyl-6-[(2R)-2-méthylhexylidène]octahydro-8-indolizinol [French] [ACD/IUPAC Name]
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]octahydroindolizin-8-ol
8-Indolizinol, octahydro-8-methyl-6-((2R)-2-methylhexylidene)-, (6Z,8S,8aS)-
8-Indolizinol, octahydro-8-methyl-6-[(2R)-2-methylhexylidene]-, (6Z,8S,8aS)- [ACD/Index Name]
73376-35-9 [RN]
8-Methyl-6-(2-methyl-hexylidene)-octahydro-indolizin-8-ol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 349.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.7±6.0 kJ/mol
Flash Point: 141.9±23.2 °C
Index of Refraction: 1.520
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 7.66
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 56.87
ACD/KOC (pH 7.4): 271.73
Polar Surface Area: 23 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 253.6±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-005 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):  48.74
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  419.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3471
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8515
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 10.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.1045 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1841
      Log Koc:  3.265 

 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 = 2.624 (BCF = 420.4)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.676E+004  hours   (3615 days)
    Half-Life from Model Lake : 9.466E+005  hours   (3.944E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.015           0.445        1000       
   Water     15              900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  7.45            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form