ChemSpider 2D Image | N-(1,3-Dihydroxy-2-octadecanyl)butanamide | C22H45NO3

N-(1,3-Dihydroxy-2-octadecanyl)butanamide

  • Molecular FormulaC22H45NO3
  • Average mass371.598 Da
  • Monoisotopic mass371.339935 Da
  • ChemSpider ID3650992

More details:

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

Butanamide, N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]- [ACD/Index Name]
N-(1,3-Dihydroxy-2-octadecanyl)butanamid [German] [ACD/IUPAC Name]
N-(1,3-Dihydroxy-2-octadecanyl)butanamide [ACD/IUPAC Name]
N-(1,3-Dihydroxy-2-octadécanyl)butanamide [French] [ACD/IUPAC Name]
202467-76-3 [RN]
C4 Dihydroceramide
N-(1,3-DIHYDROXYOCTADECAN-2-YL)BUTANAMIDE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 553.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 288.4±27.3 °C
Index of Refraction: 1.474
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 54878.39
ACD/KOC (pH 5.5): 85910.22
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 54878.39
ACD/KOC (pH 7.4): 85910.22
Polar Surface Area: 70 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 393.4±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.00925
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.414E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -9.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2067
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9420  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7951
   Biowin6 (MITI Non-Linear Model):   0.8621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1670
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 16.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  3.93E+003 
   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 =  56.4643 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 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    :  2376
      Log Koc:  3.376 

 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 = 2.935 (BCF = 860)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+008  hours   (6.577E+006 days)
    Half-Life from Model Lake : 1.722E+009  hours   (7.175E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.14            4.55         1000       
   Water     4.54            360          1000       
   Soil      32.8            720          1000       
   Sediment  62.5            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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