ChemSpider 2D Image | malyngamide S | C26H42ClNO5

malyngamide S

  • Molecular FormulaC26H42ClNO5
  • Average mass484.068 Da
  • Monoisotopic mass483.275146 Da
  • ChemSpider ID558774

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4E,7S)-N-{(2E)-3-Chlor-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]-2-propen-1-yl}-7-methoxy-4-dodecenamid [German] [ACD/IUPAC Name]
(4E,7S)-N-{(2E)-3-Chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]-2-propen-1-yl}-7-methoxy-4-dodecenamide [ACD/IUPAC Name]
(4E,7S)-N-{(2E)-3-Chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tétraméthyl-4,6-dioxocyclohexyl]-2-propén-1-yl}-7-méthoxy-4-dodécénamide [French] [ACD/IUPAC Name]
(4E,7S)-N-{(2E)-3-Chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-en-1-yl}-7-methoxydodec-4-enamide
4-Dodecenamide, N-[(2E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]-2-propen-1-yl]-7-methoxy-, (4E,7S)- [ACD/Index Name]
malyngamide S
4-dodecenamide, N-[(2E)-3-chloro-2-[(2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]-2-propenyl]-7-methoxy-, (4E,7S)-
7-Methoxy-dodec-4-enoic acid [3-chloro-2-(2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxo-cyclohexyl)-allyl]-amide
rel-(4E,7R)-N-{(2E)-3-chloro-2-[(2S,3R)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-en-1-yl}-7-methoxydodec-4-enamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 625.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 332.1±31.5 °C
Index of Refraction: 1.500
Molar Refractivity: 132.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1943.73
ACD/KOC (pH 5.5): 7863.26
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1943.73
ACD/KOC (pH 7.4): 7863.25
Polar Surface Area: 93 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 449.6±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 7.48E-014 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):  0.09863
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.156 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -17.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0227
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3507
 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):  9.97E-012 Pa (7.48E-014 mm Hg)
  Log Koa (Koawin est  ): 21.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+005 
       Octanol/air (Koa) model:  1.36E+009 
   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 = 127.2259 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 134.8259 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.057306 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.057306 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.957 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.306 Hrs (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    :  417.2
      Log Koc:  2.620 

 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 = 2.873 (BCF = 746.5)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.709E+015  hours   (2.796E+014 days)
    Half-Life from Model Lake : 7.319E+016  hours   (3.05E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       6.44e-006       0.993        1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.76e+003 hr

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