ChemSpider 2D Image | C2-ceramide | C20H39NO3

C2-ceramide

  • Molecular FormulaC20H39NO3
  • Average mass341.529 Da
  • Monoisotopic mass341.292999 Da
  • ChemSpider ID4593710

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3102-57-6 [RN]
Acetamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]- [ACD/Index Name]
C2 Ceramide (D18:1/2:0)
C2-ceramide
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]acetamid [German] [ACD/IUPAC Name]
N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]acetamide [ACD/IUPAC Name]
N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadécén-2-yl]acétamide [French] [ACD/IUPAC Name]
N-Acetylsphingosine
(2S,3R,4E)-2-(Acetylamino)-4-octadecene-1,3-diol
More...

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

A7191_SIGMA [DBID]
CMC_12038 [DBID]
CMC_12046 [DBID]
CMC_12047 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 532.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction: 1.485
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11352.04
ACD/KOC (pH 5.5): 27810.64
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11352.02
ACD/KOC (pH 7.4): 27810.61
Polar Surface Area: 70 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 354.0±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-013  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.1482
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.389 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -9.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2210
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0085  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6992
   Biowin6 (MITI Non-Linear Model):   0.7388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0840
 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):  6.25E-009 Pa (4.69E-011 mm Hg)
  Log Koa (Koawin est  ): 15.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  480 
       Octanol/air (Koa) model:  497 
   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 = 103.2836 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.8836 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.243 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.158 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    :  666.8
      Log Koc:  2.824 

 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 = 2.513 (BCF = 325.6)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.031E+008  hours   (1.263E+007 days)
    Half-Life from Model Lake : 3.306E+009  hours   (1.378E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0667          1.14         1000       
   Water     12.5            360          1000       
   Soil      50.1            720          1000       
   Sediment  37.4            3.24e+003    0          
     Persistence Time: 743 hr

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