ChemSpider 2D Image | phytosphingosine 1-phosphate | C18H40NO6P

phytosphingosine 1-phosphate

  • Molecular FormulaC18H40NO6P
  • Average mass397.487 Da
  • Monoisotopic mass397.259338 Da
  • ChemSpider ID9059097

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S,4R)-2-Amino-3,4-dihydroxyoctadecyl dihydrogen phosphate [ACD/IUPAC Name]
(2S,3S,4R)-2-Amino-3,4-dihydroxyoctadecyldihydrogenphosphat [German] [ACD/IUPAC Name]
1,3,4-Octadecanetriol, 2-amino-, 1-(dihydrogen phosphate), (2S,3S,4R)- [ACD/Index Name]
Dihydrogénophosphate de (2S,3S,4R)-2-amino-3,4-dihydroxyoctadécyle [French] [ACD/IUPAC Name]
phytosphingosine 1-phosphate
[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] dihydrogen phosphate
[(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyoctadecyl] hydrogen phosphate
{[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonic acid
383908-62-1 [RN]
38597-28-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 585.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 307.8±32.9 °C
Index of Refraction: 1.502
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.45
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 351.0±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) =  3.42

 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):  38.79
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1647 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 :   4.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -17.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1380
   Biowin2 (Non-Linear Model)     :   0.9278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9635  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7479
 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  ): 21.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.83E+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 = 111.2244 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 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    :  2.836E+005
      Log Koc:  5.453 

 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 = 1.934 (BCF = 85.81)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.826E+016  hours   (1.178E+015 days)
    Half-Life from Model Lake : 3.083E+017  hours   (1.285E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       7.11e-009       2.31         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.612           3.24e+003    0          
     Persistence Time: 783 hr

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