ChemSpider 2D Image | N-[(9Z)-9-Octadecen-1-yl]acetamide | C20H39NO

N-[(9Z)-9-Octadecen-1-yl]acetamide

  • Molecular FormulaC20H39NO
  • Average mass309.530 Da
  • Monoisotopic mass309.303162 Da
  • ChemSpider ID4763931

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[(9Z)-9-octadecen-1-yl]- [ACD/Index Name]
N-[(9Z)-9-Octadecen-1-yl]acetamid [German] [ACD/IUPAC Name]
N-[(9Z)-9-Octadecen-1-yl]acetamide [ACD/IUPAC Name]
N-[(9Z)-9-Octadécén-1-yl]acétamide [French] [ACD/IUPAC Name]
82448-16-6 [RN]
Acetamide, N-oleyl-
N-[(9Z)-Octadec-9-en-1-yl]acetamide
N-Oleylacetamide

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

BRN 2370632 [DBID]
NSC 172274 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 455.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 283.3±7.8 °C
Index of Refraction: 1.462
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 243889.83
ACD/KOC (pH 5.5): 249877.97
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 243890.09
ACD/KOC (pH 7.4): 249878.25
Polar Surface Area: 29 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 358.2±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  0.004804
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -3.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9188
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8756  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6723
   Biowin6 (MITI Non-Linear Model):   0.7338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0341
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.0619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8694 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.4694 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.495 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.373 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): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+005
      Log Koc:  5.415 

 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 = 2.711 (BCF = 513.6)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      387.6  hours   (16.15 days)
    Half-Life from Model Lake :       4376  hours   (182.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0464          1.24         1000       
   Water     3.9             360          1000       
   Soil      28.7            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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