ChemSpider 2D Image | MFCD00871363 | C18H40NO5P

MFCD00871363

  • Molecular FormulaC18H40NO5P
  • Average mass381.488 Da
  • Monoisotopic mass381.264404 Da
  • ChemSpider ID559277
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R)-2-Amino-3-hydroxyoctadecyl dihydrogen phosphate [ACD/IUPAC Name]
(2S,3R)-2-Amino-3-hydroxyoctadecyldihydrogenphosphat [German] [ACD/IUPAC Name]
(2S,3R)-2-ammonio-3-hydroxyoctadecyl hydrogen phosphate
1,3-Octadecanediol, 2-amino-, 1-(dihydrogen phosphate), (2S,3R)- [ACD/Index Name]
Dihydrogénophosphate de (2S,3R)-2-amino-3-hydroxyoctadécyle [French] [ACD/IUPAC Name]
dihydrosphingosine-1-phosphate
MFCD00871363
sphinganine 1-phosphate
(2S,3R)-Sphinganine 1-phosphate
[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate
More...

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

Bio1_000027 [DBID]
Bio1_000516 [DBID]
Bio1_001005 [DBID]
C01120 [DBID]
CBiol_001741 [DBID]
LMSP01050002 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine. ChEBI CHEBI:16893, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16893
    • Bio Activity:

      Biochemicals & small molecules Hello Bio [HB3871]
      Receptors & Transporters/G protein coupled receptors/Sphingosine-1-phosphate Hello Bio [HB3871]
      Saturated analog of sphingosine 1-phosphate (1-SP1). Ligand for sphingosine 1-phosphate (S1P/EDG) receptors. Negative control for intracellular effects of sphingosine 1-phosphate. Induces chemotaxis. Antifibrotic. Hello Bio [HB3871]
      Sphingosine 1-phosphate (S1P/EDG) receptors analog Hello Bio [HB3871]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 285.3±32.9 °C
Index of Refraction: 1.490
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 13.07
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.24
Polar Surface Area: 123 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 353.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  5.257
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -16.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9869
   Biowin2 (Non-Linear Model)     :   0.8406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8389  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4119
   Biowin6 (MITI Non-Linear Model):   0.1816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8070
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 20.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.88E+008 
   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 = 102.2249 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.715E+005
      Log Koc:  5.234 

 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 = 1.805 (BCF = 63.84)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+015  hours   (4.217E+013 days)
    Half-Life from Model Lake : 1.104E+016  hours   (4.6E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       1.83e-007       2.51         1000       
   Water     14.6            360          1000       
   Soil      79.1            720          1000       
   Sediment  6.24            3.24e+003    0          
     Persistence Time: 831 hr




                    

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