ChemSpider 2D Image | Psychosine | C24H47NO7

Psychosine

  • Molecular FormulaC24H47NO7
  • Average mass461.633 Da
  • Monoisotopic mass461.335266 Da
  • ChemSpider ID4444111
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl β-D-galactopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
Psychosine [Wiki]
β-D-Galactopyranoside de (2S,3R,4E)-2-amino-3-hydroxy-4-octadécén-1-yle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, (2S,3R,4E)-2-amino-3-hydroxy-4-octadecen-1-yl [ACD/Index Name]
(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4E)-2-amino-1-(β-D-galactopyranosyloxy)-3-hydroxyoctadec-4-ene
(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl β-D-galactopyranoside
1-&β;-D-galactosphingosine
1-&β;-D-galactosphingosine|1-&β;-D-galactosylsphingosinealactosylsphingosine
More...

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

C01747 [DBID]
CHEBI:16874 [DBID]
P9256_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 664.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±6.0 kJ/mol
Flash Point: 355.6±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 8.24
ACD/KOC (pH 5.5): 49.09
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 279.25
ACD/KOC (pH 7.4): 1662.95
Polar Surface Area: 146 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 403.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-018  (Modified Grain method)
    Subcooled liquid VP: 1.55E-015 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):  85.58
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6336e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -15.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8890
   Biowin2 (Non-Linear Model)     :   0.1344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2843  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1218  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8462
   Biowin6 (MITI Non-Linear Model):   0.2617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8478
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.07E-013 Pa (1.55E-015 mm Hg)
  Log Koa (Koawin est  ): 18.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+007 
       Octanol/air (Koa) model:  3.34E+005 
   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 = 249.2016 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 256.8016 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.989 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1347
      Log Koc:  3.129 

 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 = 1.261 (BCF = 18.25)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.975E+014  hours   (8.228E+012 days)
    Half-Life from Model Lake : 2.154E+015  hours   (8.976E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.0737          0.693        1000       
   Water     25.5            208          1000       
   Soil      74.2            416          1000       
   Sediment  0.162           1.87e+003    0          
     Persistence Time: 324 hr




                    

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