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ChemSpider 2D Image | N,N-Dimethylsphingosine | C20H41NO2

N,N-Dimethylsphingosine

  • Molecular FormulaC20H41NO2
  • Average mass327.545 Da
  • Monoisotopic mass327.313721 Da
  • ChemSpider ID4445480
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R,4E)-2-(Dimethylamino)-4-octadecen-1,3-diol [German] [ACD/IUPAC Name]
(2S,3R,4E)-2-(Dimethylamino)-4-octadecene-1,3-diol [ACD/IUPAC Name]
(2S,3R,4E)-2-(Diméthylamino)-4-octadécène-1,3-diol [French] [ACD/IUPAC Name]
(2S,3R,4E)-2-(dimethylamino)octadec-4-ene-1,3-diol
(E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol
119567-63-4 [RN]
2-Dimethylamino-4-octadecene-1,3-diol
4-Octadecene-1,3-diol, 2-(dimethylamino)-, (2S,3R,4E)- [ACD/Index Name]
4-Octadecene-1,3-diol, 2-(dimethylamino)-, (R-(R*,S*-(E)))-
D-erythro-N,N-Dimethylsphingosine
More...

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

C13914 [DBID]
CCRIS 4693 [DBID]
LMSP01070001 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A sphingoid that is sphingosine in which the two amino hydrogens are replaced by amino groups. ChEBI CHEBI:78759, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78759
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB0237]
      Competitive sphingosine kinase (SphK) inhibitor. Exhibits inhibitory activity in platelets and in cytosolic extracts from U937, Swiss 3T3 and PC12 cells. Selectively inhibits sphingosine phosphorylati on; does not inhibit N-acylation, and displays no inhibitory effect on protein kinase C at concentrations that inhibit SphK. Increases the release of IL-1? and MCP-1 in cultured astrocytes; thought to mediate mechanical allodynia via this mechanism. Tocris Bioscience 4640
      Competitive sphingosine kinase (SphK) inhibitor. Exhibits inhibitory activity in platelets and in cytosolic extracts from U937, Swiss 3T3 and PC12 cells. Selectively inhibits sphingosine phosphorylation; does not inhibit N-acylation, and displays no inhibitory effect on protein kinase C at concentrations that inhibit SphK. Increases the release of IL-1? and MCP-1 in cultured astrocytes; thought to mediate mechanical allodynia via this mechanism. Tocris Bioscience 4640
      Competitive sphingosine kinase (SphK) inhibitor. Exhibits inhibitory activity in platelets and in cytosolic extracts from U937, Swiss 3T3 and PC12 cells. Selectively inhibits sphingosine phosphorylation; does not inhibit N-acylation, and displays no inhibitory effect on protein kinase C at concentrations that inhibit SphK. Increases the release of IL-1beta and MCP-1 in cultured astrocytes; thought to mediate mechanical allodynia via this mechanism. Tocris Bioscience 4640
      Competitive sphingosine kinase inhibitor (IC<sub>50</sub> = 5 &micro;M). Also inhibits protein kinase C (PKC). Shows cardioprotective, apoptotic and anti-cancer actions. Hello Bio [HB0237]
      Enzymes Tocris Bioscience 4640
      Enzymes/Kinase/Sphingosine kinase Hello Bio [HB0237]
      Kinases Tocris Bioscience 4640
      Sphingosine Kinase Tocris Bioscience 4640
      Sphingosine kinase inhibitor Tocris Bioscience 4640
      Sphingosine kinase inhibitor Hello Bio [HB0237]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 447.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 186.1±27.4 °C
Index of Refraction: 1.483
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 170.91
ACD/KOC (pH 5.5): 300.54
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 8664.85
ACD/KOC (pH 7.4): 15236.95
Polar Surface Area: 44 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 355.3±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-008 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):  0.4314
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.849 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 :   5.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8122
   Biowin2 (Non-Linear Model)     :   0.5533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8388  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5298
   Biowin6 (MITI Non-Linear Model):   0.4347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6706
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.4733 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 189.0733 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.679 Hrs (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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1349
      Log Koc:  3.130 

 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 = 2.578 (BCF = 378.8)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+005  hours   (8315 days)
    Half-Life from Model Lake : 2.177E+006  hours   (9.071E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.0369          0.848        1000       
   Water     6.25            360          1000       
   Soil      34.6            720          1000       
   Sediment  59.1            3.24e+003    0          
     Persistence Time: 1.04e+003 hr




                    

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