ChemSpider 2D Image | Myxalamid B | C25H39NO3

Myxalamid B

  • Molecular FormulaC25H39NO3
  • Average mass401.582 Da
  • Monoisotopic mass401.292999 Da
  • ChemSpider ID4445304

  • 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]-2,10,12,14,16-pentamethyl-2,4,6,8,10,14-heptadecahexaenamide
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-[(2S)-1-hydroxy-2-propanyl]-2,10,12,14,16-pentamethyl-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]-2,10,12,14,16-pentamethyl-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]-2,10,12,14,16-pentaméthyl-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]-2,10,12,14,16-pentamethyl-, (2E,4E,6Z,8E,10E,12R,13R,14E)- [ACD/Index Name]
86934-10-3 [RN]
Myxalamid B
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-HYDROXY-N-[(2S)-1-HYDROXYPROPAN-2-YL]-2,10,12,14,16-PENTAMETHYLHEPTADECA-2,4,6,8,10,14-HEXAENAMIDE
2,4,6,8,10,14-Heptadecahexaenamide, 13-hydroxy-N-(2-hydroxy-1-methylethyl)-2,10,12,14,16-pentamethyl-, (12R-(N(S*),2E,4E,6Z,8E,10E,12R*,13R*,14E))-
Myxalamide B

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

C12159 [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: 615.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 325.8±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 697.86
ACD/KOC (pH 5.5): 3777.19
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 697.86
ACD/KOC (pH 7.4): 3777.19
Polar Surface Area: 70 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 404.8±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-015  (Modified Grain method)
    Subcooled liquid VP: 9.81E-013 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):  0.01613
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.135 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 :   2.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -9.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0840
   Biowin2 (Non-Linear Model)     :   0.9032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1284
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3224
 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):  1.31E-010 Pa (9.81E-013 mm Hg)
  Log Koa (Koawin est  ): 16.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+004 
       Octanol/air (Koa) model:  2.97E+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 = 410.1871 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.775 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    :  7392
      Log Koc:  3.869 

 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 = 4.050 (BCF = 1.123e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.924E+008  hours   (1.635E+007 days)
    Half-Life from Model Lake : 4.281E+009  hours   (1.784E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.00406         0.223        1000       
   Water     3.46            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  63.1            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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