ChemSpider 2D Image | (2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl dihydrogen phosphate | C18H38NO5P

(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl dihydrogen phosphate

  • Molecular FormulaC18H38NO5P
  • Average mass379.472 Da
  • Monoisotopic mass379.248749 Da
  • ChemSpider ID4446673
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl dihydrogen phosphate [ACD/IUPAC Name]
(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yldihydrogenphosphat [German] [ACD/IUPAC Name]
(2S,3R,4E)-2-Amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
(2S,3R,4E)-2-ammonio-3-hydroxyoctadec-4-en-1-yl hydrogen phosphate
4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (2S,3R,4E)- [ACD/Index Name]
Dihydrogénophosphate de (2S,3R,4E)-2-amino-3-hydroxy-4-octadécén-1-yle [French] [ACD/IUPAC Name]
(2-amino-3-hydroxy-octadec-4-enoxy)phosphonic acid
(2S,3R,4E)-1-(dihydrogen phosphate)2-amino-4-Octadecene-1,3-diol
(2S,3R,4E)-2-amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate)
(2S,3R,E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
More...

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

D3439_SIGMA [DBID]
LMSP01050001 [DBID]
nchembio804-comp1 [DBID]
S9666_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1370
      Endogenous agonist at S1P1-5 Tocris Bioscience 1370
      Endogenous second messenger involved in the control of cell proliferation and motility, and Ca2+ mobilization. Acts as an agonist at sphingosine-1-phosphate receptors (S1P1-5) and as an activator of G PR3, GPR6 and GPR12. Effectors regulated include p38 MAP kinase, PLC, adenylyl cyclase, myosin light chain phosphatase and focal adhesion kinase. Tocris Bioscience 1370
      Endogenous second messenger involved in the control of cell proliferation and motility, and Ca2+ mobilization. Acts as an agonist at sphingosine-1-phosphate receptors (S1P1-5) and as an activator of GPR3, GPR6 and GPR12. Effectors regulated include p38 MAP kinase, PLC, adenylyl cyclase, myosin light chain phosphatase and focal adhesion kinase. Tocris Bioscience 1370
      Sphingosine-1-phosphate Receptors Tocris Bioscience 1370

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 285.7±32.9 °C
Index of Refraction: 1.501
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 10.06
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.01
Polar Surface Area: 123 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 346.7±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) =  4.34

 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):  8.254
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -16.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9879
   Biowin2 (Non-Linear Model)     :   0.8444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6080
 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  ): 20.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.32E+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 = 153.6137 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 161.2137 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.796 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): 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 = 1.640 (BCF = 43.61)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+015  hours   (4.781E+013 days)
    Half-Life from Model Lake : 1.252E+016  hours   (5.216E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.65e-007       0.934        1000       
   Water     15.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  4.06            3.24e+003    0          
     Persistence Time: 813 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form