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Search term: MF = 'C_{25}H_{43}NO_{2}'
ChemSpider 2D Image | (5Z,8Z,11Z,14Z)-N-[(2S)-1-Hydroxy-2-propanyl]-2,2-dimethyl-5,8,11,14-icosatetraenamide | C25H43NO2

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

  • Molecular FormulaC25H43NO2
  • Average mass389.614 Da
  • Monoisotopic mass389.329376 Da
  • ChemSpider ID4446542

  • 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-[(2S)-1-Hydroxy-2-propanyl]-2,2-dimethyl-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2S)-1-Hydroxy-2-propanyl]-2,2-dimethyl-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2S)-1-Hydroxy-2-propanyl]-2,2-diméthyl-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenamide, N-[(1S)-2-hydroxy-1-methylethyl]-2,2-dimethyl-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(+)N-(1S-methyl-2-hydroxy-ethyl) α,α-dimethylarachidonoyl amine
N-(1S-methyl-2-hydroxy-ethyl)-2,2-dimethyl-5Z,8Z,11Z,14Z-eicosatetraenoyl amine
N-(1S-methyl-2-hydroxy-ethyl)α,α-dimethylarachidonoylamide

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

LMFA08020039 [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: 543.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.4±6.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.499
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75744.17
ACD/KOC (pH 5.5): 108197.77
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75744.17
ACD/KOC (pH 7.4): 108197.77
Polar Surface Area: 49 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 419.5±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  0.001151
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.686E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8554
   Biowin2 (Non-Linear Model)     :   0.8031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4030
   Biowin6 (MITI Non-Linear Model):   0.1265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0634
 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):  3.48E-009 Pa (2.61E-011 mm Hg)
  Log Koa (Koawin est  ): 15.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  862 
       Octanol/air (Koa) model:  873 
   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 = 259.9946 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 290.3946 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.620 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.519 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    :  2.055E+005
      Log Koc:  5.313 

 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 = 3.990 (BCF = 9771)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.218E+006  hours   (1.757E+005 days)
    Half-Life from Model Lake : 4.601E+007  hours   (1.917E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00526         0.344        1000       
   Water     1.96            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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