ChemSpider 2D Image | moiramide B | C25H31N3O5

moiramide B

  • Molecular FormulaC25H31N3O5
  • Average mass453.531 Da
  • Monoisotopic mass453.226379 Da
  • ChemSpider ID9919348

  • 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

(2E,4E)-N-[(1S)-3-({(2S)-3-Methyl-1-[(3R,4S)-4-methyl-2,5-dioxo-3-pyrrolidinyl]-1-oxo-2-butanyl}amino)-3-oxo-1-phenylpropyl]-2,4-hexadienamid [German] [ACD/IUPAC Name]
(2E,4E)-N-[(1S)-3-({(2S)-3-Methyl-1-[(3R,4S)-4-methyl-2,5-dioxo-3-pyrrolidinyl]-1-oxo-2-butanyl}amino)-3-oxo-1-phenylpropyl]-2,4-hexadienamide [ACD/IUPAC Name]
(2E,4E)-N-[(1S)-3-({(2S)-3-Méthyl-1-[(3R,4S)-4-méthyl-2,5-dioxo-3-pyrrolidinyl]-1-oxo-2-butanyl}amino)-3-oxo-1-phénylpropyl]-2,4-hexadiénamide [French] [ACD/IUPAC Name]
(2E,4E)-N-[(1S)-3-({(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl}amino)-3-oxo-1-phenylpropyl]hexa-2,4-dienamide
Benzenepropanamide, N-[(1S)-2-methyl-1-[[(3R,4S)-4-methyl-2,5-dioxo-3-pyrrolidinyl]carbonyl]propyl]-β-[[(2E,4E)-1-oxo-2,4-hexadien-1-yl]amino]-, (βS)- [ACD/Index Name]
moiramide B
(2E,4E)-Hexa-2,4-dienoic acid {(S)-2-[(S)-2-methyl-1-((3R,4S)-4-methyl-2,5-dioxo-pyrrolidine-3-carbonyl)-propylcarbamoyl]-1-phenyl-ethyl}-amide
155233-31-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 772.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 238.5±33.0 °C
Index of Refraction: 1.548
Molar Refractivity: 123.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.64
ACD/KOC (pH 5.5): 271.19
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 12.60
ACD/KOC (pH 7.4): 193.65
Polar Surface Area: 121 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 388.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  818.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-020  (Modified Grain method)
    Subcooled liquid VP: 1.02E-016 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):  23.16
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18061 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -21.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1953
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2355
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0744
 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):  1.36E-014 Pa (1.02E-016 mm Hg)
  Log Koa (Koawin est  ): 23.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+008 
       Octanol/air (Koa) model:  5.64E+010 
   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 = 124.9681 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  6.702E+005
      Log Koc:  5.826 

 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 = 0.910 (BCF = 8.135)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.518E+019  hours   (3.966E+018 days)
    Half-Life from Model Lake : 1.038E+021  hours   (4.326E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       3.38e-006       1.47         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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