ChemSpider 2D Image | MFCD02686954 | C20H41NO4

MFCD02686954

  • Molecular FormulaC20H41NO4
  • Average mass359.544 Da
  • Monoisotopic mass359.303558 Da
  • ChemSpider ID7974711

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

21830-28-4 [RN]
Acetamide, N-[(1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]- [ACD/Index Name]
C2 Phytoceramide (t18:0/2:0)
MFCD02686954
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]acetamid [German] [ACD/IUPAC Name]
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]acetamide [ACD/IUPAC Name]
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadécanyl]acétamide [French] [ACD/IUPAC Name]
Phytoceramide C2
PHYTOSPHINGOSINE ACETAMIDE
475995-69-8 [RN]
More...

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

RZ4494XR10 [DBID]
C8105_SIGMA [DBID]
UNII:RZ4494XR10 [DBID]
UNII-RZ4494XR10 [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: 569.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 298.1±30.1 °C
Index of Refraction: 1.486
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4133.57
ACD/KOC (pH 5.5): 13494.58
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4133.57
ACD/KOC (pH 7.4): 13494.57
Polar Surface Area: 90 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 358.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.62E-012 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):  1.556
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  569.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.284E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3711
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1286  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7931
   Biowin6 (MITI Non-Linear Model):   0.8577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0559
 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):  2.16E-010 Pa (1.62E-012 mm Hg)
  Log Koa (Koawin est  ): 15.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+004 
       Octanol/air (Koa) model:  573 
   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 =  60.8943 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 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    :  1102
      Log Koc:  3.042 

 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 = 1.494 (BCF = 31.17)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.501E+009  hours   (3.126E+008 days)
    Half-Life from Model Lake : 8.183E+010  hours   (3.41E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.269           4.21         1000       
   Water     20.9            360          1000       
   Soil      75.2            720          1000       
   Sediment  3.69            3.24e+003    0          
     Persistence Time: 552 hr

Click to predict properties on the Chemicalize site


Advertisement