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ChemSpider 2D Image | 3-ketosphinganine | C18H37NO2

3-ketosphinganine

  • Molecular FormulaC18H37NO2
  • Average mass299.492 Da
  • Monoisotopic mass299.282440 Da
  • ChemSpider ID388895
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-1-hydroxy-3-octadecanon [German] [ACD/IUPAC Name]
(2S)-2-Amino-1-hydroxy-3-octadecanone [ACD/IUPAC Name]
(2S)-2-Amino-1-hydroxy-3-octadécanone [French] [ACD/IUPAC Name]
16105-69-4 [RN]
3-dehydrosphinganine
3-ketosphinganine
3-Octadecanone, 2-amino-1-hydroxy-, (2S)- [ACD/Index Name]
1-hydroxy-2-amino-3-oxo-octadecane
KDHS
ketodihydrosphingosine
More...

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

C02934 [DBID]
CHEBI:17862 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 438.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±6.0 kJ/mol
Flash Point: 219.0±24.6 °C
Index of Refraction: 1.470
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 257.97
ACD/KOC (pH 5.5): 578.67
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 8701.45
ACD/KOC (pH 7.4): 19518.86
Polar Surface Area: 63 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 324.3±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-007 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):  8.497
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.638E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -7.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0328
   Biowin2 (Non-Linear Model)     :   0.9148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9976  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8352  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8243
   Biowin6 (MITI Non-Linear Model):   0.8575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5809
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7345 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1465
      Log Koc:  3.166 

 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 = 2.061 (BCF = 115)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.882E+006  hours   (1.618E+005 days)
    Half-Life from Model Lake : 4.235E+007  hours   (1.765E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0243          3.53         1000       
   Water     13.8            360          1000       
   Soil      73.9            720          1000       
   Sediment  12.2            3.24e+003    0          
     Persistence Time: 837 hr




                    

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