ChemSpider 2D Image | malyngamide I | C26H42ClNO5

malyngamide I

  • Molecular FormulaC26H42ClNO5
  • Average mass484.068 Da
  • Monoisotopic mass483.275146 Da
  • ChemSpider ID8871558

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4E,7S)-N-{(2Z)-3-Chlor-2-[(1R,3S,4S,6R)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-1-yl]-2-propen-1-yl}-7-methoxy-N-methyl-4-tetradecenamid [German] [ACD/IUPAC Name]
(4E,7S)-N-{(2Z)-3-Chloro-2-[(1R,3S,4S,6R)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-1-yl]-2-propen-1-yl}-7-methoxy-N-methyl-4-tetradecenamide [ACD/IUPAC Name]
(4E,7S)-N-{(2Z)-3-Chloro-2-[(1R,3S,4S,6R)-4-hydroxy-3-méthyl-2-oxo-7-oxabicyclo[4.1.0]hept-1-yl]-2-propén-1-yl}-7-méthoxy-N-méthyl-4-tétradécénamide [French] [ACD/IUPAC Name]
4-Tetradecenamide, N-[(2Z)-3-chloro-2-[(1R,3S,4S,6R)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-1-yl]-2-propen-1-yl]-7-methoxy-N-methyl-, (4E,7S)- [ACD/Index Name]
malyngamide I

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2787.08
ACD/KOC (pH 5.5): 10177.31
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2787.08
ACD/KOC (pH 7.4): 10177.31
Polar Surface Area: 79 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 428.8±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.5979
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.160E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -15.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0112
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1084  (months      )
   Biowin4 (Primary Survey Model) :   3.4575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2699
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6185
 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):  2.36E-010 Pa (1.77E-012 mm Hg)
  Log Koa (Koawin est  ): 19.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+004 
       Octanol/air (Koa) model:  4.37E+006 
   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 = 164.3837 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.9837 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.746 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.162663 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.162663 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.090 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.364 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    :  472.8
      Log Koc:  2.675 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.797E-001  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.125E-001  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:     167.218  days     [cis-isomer]
  Ka Half-Life at pH 7:       1.953  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+014  hours   (7.434E+012 days)
    Half-Life from Model Lake : 1.946E+015  hours   (8.11E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       2.8e-005        0.894        1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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