ChemSpider 2D Image | Safingol | C18H39NO2

Safingol

  • Molecular FormulaC18H39NO2
  • Average mass301.508 Da
  • Monoisotopic mass301.298065 Da
  • ChemSpider ID2319840

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-threo-Dihydrosphingosine
(2S,3S)-2-Amino-1,3-octadecandiol [German] [ACD/IUPAC Name]
(2S,3S)-2-amino1,3-octadecanediol
(2S,3S)-2-Amino-1,3-octadecanediol [ACD/IUPAC Name]
(2S,3S)-2-Amino-1,3-octadécanediol [French] [ACD/IUPAC Name]
(2S,3S)-2-Aminooctadecane-1,3-diol
[S-(R*,R*)]-2-Amino-1,3-octadecanediol
1,3-Octadecanediol, 2-amino-, (2S,3S)- [ACD/Index Name]
15639-50-6 [RN]
D-erythro-Dihydrosphingosine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7073 [DBID]
OWA98U788S [DBID]
Bio1_000031 [DBID]
Bio1_000520 [DBID]
Bio1_001009 [DBID]
Bio2_000012 [DBID]
Bio2_000492 [DBID]
CBiol_001745 [DBID]
D7033_SIGMA [DBID]
KBio2_000012 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 446.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 223.7±23.2 °C
Index of Refraction: 1.478
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 23.82
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 39.10
ACD/KOC (pH 7.4): 94.41
Polar Surface Area: 66 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 325.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.56E-008 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):  1.525
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1837
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9840  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8110
   Biowin6 (MITI Non-Linear Model):   0.8590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9397
 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):  4.75E-006 Pa (3.56E-008 mm Hg)
  Log Koa (Koawin est  ): 13.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5549 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.6
      Log Koc:  2.894 

 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 = 2.723 (BCF = 528)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.133E+005  hours   (3.389E+004 days)
    Half-Life from Model Lake : 8.873E+006  hours   (3.697E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.108           3.11         1000       
   Water     9.02            360          1000       
   Soil      46.9            720          1000       
   Sediment  44              3.24e+003    0          
     Persistence Time: 936 hr

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