ChemSpider 2D Image | Cedefingol | C20H41NO3

Cedefingol

  • Molecular FormulaC20H41NO3
  • Average mass343.544 Da
  • Monoisotopic mass343.308655 Da
  • ChemSpider ID8103693

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(S-(R*,R*))-N-(2-Hydroxy-1-(hydroxymethyl)heptadecyl)acetamide
35301-24-7 [RN]
Acetamide, N-((1S,2S)-2-hydroxy-1-(hydroxymethyl)heptadecyl)-
Acetamide, N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)heptadecyl]- [ACD/Index Name]
Cedefingol [USAN]
N-((1S,2S)-2-Hydroxy-1-(hydroxymethyl)heptadecyl)acetamide
N-[(2S,3S)-1,3-Dihydroxy-2-octadecanyl]acetamid [German] [ACD/IUPAC Name]
N-[(2S,3S)-1,3-Dihydroxy-2-octadecanyl]acetamide [ACD/IUPAC Name]
N-[(2S,3S)-1,3-Dihydroxy-2-octadécanyl]acétamide [French] [ACD/IUPAC Name]
13031-64-6 [RN]
More...

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

7072 [DBID]
81HH79X39W [DBID]
D03419 [DBID]
SPS 101210 [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: 531.8±40.0 °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: 275.4±27.3 °C
Index of Refraction: 1.474
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19299.74
ACD/KOC (pH 5.5): 40661.58
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19299.74
ACD/KOC (pH 7.4): 40661.58
Polar Surface Area: 70 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 360.4±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-013  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  0.09442
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.992E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2200
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0040  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7797
   Biowin6 (MITI Non-Linear Model):   0.8561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1150
 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):  8.12E-009 Pa (6.09E-011 mm Hg)
  Log Koa (Koawin est  ): 15.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  724 
   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 =  51.8948 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.473 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    :  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 = 2.678 (BCF = 476.7)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.673E+008  hours   (1.114E+007 days)
    Half-Life from Model Lake : 2.916E+009  hours   (1.215E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.175           4.95         1000       
   Water     9.49            360          1000       
   Soil      47.8            720          1000       
   Sediment  42.5            3.24e+003    0          
     Persistence Time: 909 hr

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