ChemSpider 2D Image | Myxalamid C | C24H37NO3

Myxalamid C

  • Molecular FormulaC24H37NO3
  • Average mass387.556 Da
  • Monoisotopic mass387.277344 Da
  • ChemSpider ID10128296

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-[(1S)-2-hydroxy-1-methylethyl]-2,10,12,14-tetramethyl-2,4,6,8,10,14-heptadecahexaenamide
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-[(2S)-1-hydroxy-2-propanyl]-2,10,12,14-tetramethyl-2,4,6,8,10,14-heptadecahexaenamid [German] [ACD/IUPAC Name]
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-[(2S)-1-hydroxy-2-propanyl]-2,10,12,14-tetramethyl-2,4,6,8,10,14-heptadecahexaenamide [ACD/IUPAC Name]
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-[(2S)-1-hydroxy-2-propanyl]-2,10,12,14-tétraméthyl-2,4,6,8,10,14-heptadécahexaénamide [French] [ACD/IUPAC Name]
2,4,6,8,10,14-Heptadecahexaenamide, 13-hydroxy-N-[(1S)-2-hydroxy-1-methylethyl]-2,10,12,14-tetramethyl-, (2E,4E,6Z,8E,10E,12R,13R,14E)- [ACD/Index Name]
86934-11-4 [RN]
Myxalamid C
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-HYDROXY-N-[(2S)-1-HYDROXYPROPAN-2-YL]-2,10,12,14-TETRAMETHYLHEPTADECA-2,4,6,8,10,14-HEXAENAMIDE

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

C12160 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 610.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 323.2±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.86
ACD/KOC (pH 5.5): 2571.64
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.86
ACD/KOC (pH 7.4): 2571.64
Polar Surface Area: 70 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 387.9±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  0.04475
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.471 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -10.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0906
   Biowin2 (Non-Linear Model)     :   0.9192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0130
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0510
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 15.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  1.5E+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 = 409.0138 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.828 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    79.169998 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.844 Min
   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    :  4781
      Log Koc:  3.680 

 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 = 3.729 (BCF = 5357)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.123E+008  hours   (2.134E+007 days)
    Half-Life from Model Lake : 5.588E+009  hours   (2.329E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00488         0.224        1000       
   Water     5.43            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  54.4            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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