ChemSpider 2D Image | Arachidoyl Ethanolamide | C22H45NO2

Arachidoyl Ethanolamide

  • Molecular FormulaC22H45NO2
  • Average mass355.598 Da
  • Monoisotopic mass355.345032 Da
  • ChemSpider ID3015157

More details:

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

94421-69-9 [RN]
Arachidoyl Ethanolamide
Eicosanamide, N-(2-hydroxyethyl)- [ACD/Index Name]
N-(2-Hydroxyethyl)eicosanamide
N-(2-Hydroxyethyl)-eicosanamide
N-(2-Hydroxyethyl)icosanamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)icosanamide [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)icosanamide [French] [ACD/IUPAC Name]
N-(icosanoyl)ethanolamine
[94421-69-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA08020048 [DBID]
nchembio.86-comp30 [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: 510.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.9±6.0 kJ/mol
Flash Point: 262.2±25.4 °C
Index of Refraction: 1.464
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.94
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 571728.38
ACD/KOC (pH 5.5): 459798.06
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 571728.38
ACD/KOC (pH 7.4): 459798.06
Polar Surface Area: 49 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 395.1±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 2.26E-010 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):  0.004316
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.710E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0556
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8174  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9386  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9307
   Biowin6 (MITI Non-Linear Model):   0.9404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 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):  3.01E-008 Pa (2.26E-010 mm Hg)
  Log Koa (Koawin est  ): 15.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.6 
       Octanol/air (Koa) model:  453 
   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 =  42.2249 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.040 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    :  5.165E+004
      Log Koc:  4.713 

 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 = 3.077 (BCF = 1195)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.633E+006  hours   (2.347E+005 days)
    Half-Life from Model Lake : 6.145E+007  hours   (2.56E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.165           6.08         1000       
   Water     3.88            360          1000       
   Soil      31.8            720          1000       
   Sediment  64.1            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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