ChemSpider 2D Image | SALICYLOYL PHYTOSPHINGOSINE | C25H43NO5

SALICYLOYL PHYTOSPHINGOSINE

  • Molecular FormulaC25H43NO5
  • Average mass437.613 Da
  • Monoisotopic mass437.314117 Da
  • ChemSpider ID13118111

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

15421802 [Beilstein]
212908-67-3 [RN]
2-Hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-2-octadecanyl]benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-2-octadecanyl]benzamide
2-Hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-2-octadécanyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[(1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]-2-hydroxy- [ACD/Index Name]
QR BVMY1QYQYQ14 &&(2S,3S,4R)- Form [WLN]
SALICYLOYL PHYTOSPHINGOSINE
2-Hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]benzamide [ACD/IUPAC Name]
MFCD32267158 [MDL number]
More...

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

U891J4JCNH [DBID]
UNII:U891J4JCNH [DBID]
UNII-U891J4JCNH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 675.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 362.1±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 65146.33
ACD/KOC (pH 5.5): 97084.35
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 57360.65
ACD/KOC (pH 7.4): 85481.73
Polar Surface Area: 110 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 402.5±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-019  (Modified Grain method)
    Subcooled liquid VP: 3.76E-016 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):  0.02587
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -12.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4498
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0125  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6576
   Biowin6 (MITI Non-Linear Model):   0.6206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1655
 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):  5.01E-014 Pa (3.76E-016 mm Hg)
  Log Koa (Koawin est  ): 19.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+007 
       Octanol/air (Koa) model:  3.41E+006 
   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 =  91.3132 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.737E+004
      Log Koc:  4.240 

 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 = 2.035 (BCF = 108.5)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.181E+011  hours   (1.326E+010 days)
    Half-Life from Model Lake : 3.471E+012  hours   (1.446E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.105           2.81         1000       
   Water     5.57            360          1000       
   Soil      34.2            720          1000       
   Sediment  60.2            3.24e+003    0          
     Persistence Time: 1.11e+003 hr

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