ChemSpider 2D Image | (5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamide | C23H39NO2

(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamide

  • Molecular FormulaC23H39NO2
  • Average mass361.561 Da
  • Monoisotopic mass361.298065 Da
  • ChemSpider ID4881984
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxypropan-2-yl]icosa-5,8,11,14-tetraenamide
5,8,11,14-Eicosatetraenamide, N-[(1R)-2-hydroxy-1-methylethyl]-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid ((R)-2-hydroxy-1-methyl-ethyl)-amide
(R)-(+)-Arachidonyl-1'-hydroxy-2'-propylamide
(R)-(+)-Methanandamide
(R)-(+)-Methanandamide (in Tocrisolve? 100)
(R)-(+)-Methanandamide (in Tocrisolveâ„¢ 100)
More...

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

AM-356 [DBID]
LMFA08020040 [DBID]
M186_SIGMA [DBID]
  • Experimental Physico-chemical Properties

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.501
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23366.04
ACD/KOC (pH 5.5): 46624.98
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23366.04
ACD/KOC (pH 7.4): 46624.98
Polar Surface Area: 49 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 386.5±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-013  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.009477
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0527
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4675
   Biowin6 (MITI Non-Linear Model):   0.2440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5440
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.93E-009 Pa (5.95E-011 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  378 
       Octanol/air (Koa) model:  208 
   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 = 259.7954 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 290.1954 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.643 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.538 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    31.735 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.628 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.366E+004
      Log Koc:  4.923 

 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 = 2.980 (BCF = 955.4)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.183E+006  hours   (2.993E+005 days)
    Half-Life from Model Lake : 7.836E+007  hours   (3.265E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.014           0.345        1000       
   Water     4.59            360          1000       
   Soil      30.1            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.16e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form