ChemSpider 2D Image | Pseudodistomin F | C20H34N2O

Pseudodistomin F

  • Molecular FormulaC20H34N2O
  • Average mass318.497 Da
  • Monoisotopic mass318.267120 Da
  • ChemSpider ID8886057

  • 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

(2S,4R,5S)-5-Amino-2-[(1E,3E,8E,10E)-1,3,8,10-pentadecatetraen-1-yl]-4-piperidinol [German] [ACD/IUPAC Name]
(2S,4R,5S)-5-Amino-2-[(1E,3E,8E,10E)-1,3,8,10-pentadecatetraen-1-yl]-4-piperidinol [ACD/IUPAC Name]
(2S,4R,5S)-5-Amino-2-[(1E,3E,8E,10E)-1,3,8,10-pentadécatétraén-1-yl]-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 5-amino-2-[(1E,3E,8E,10E)-1,3,8,10-pentadecatetraen-1-yl]-, (2S,4R,5S)- [ACD/Index Name]
Pseudodistomin F
(2S,4R,5S)-5-amino-2-[(1E,3E,8E,10E)-pentadeca-1,3,8,10-tetraen-1-yl]piperidin-4-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL446568/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 469.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±6.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 13.46
Polar Surface Area: 58 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 321.9±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 7.01E-009 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):  12.96
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1707
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4155
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3722
 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):  9.35E-007 Pa (7.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 447.5857 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.206 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.000000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.785 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.083E+004
      Log Koc:  4.706 

 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 = 2.795 (BCF = 623.2)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.805E+008  hours   (2.419E+007 days)
    Half-Life from Model Lake : 6.333E+009  hours   (2.639E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00374         0.246        1000       
   Water     15.8            360          1000       
   Soil      77.6            720          1000       
   Sediment  6.61            3.24e+003    0          
     Persistence Time: 752 hr

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