ChemSpider 2D Image | (2E)-(+)-3-[5-(Acetyloxy)-4,5-dihydro-3-furanyl]-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2-propenamide | C14H15NO6

(2E)-(+)-3-[5-(Acetyloxy)-4,5-dihydro-3-furanyl]-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2-propenamide

  • Molecular FormulaC14H15NO6
  • Average mass293.272 Da
  • Monoisotopic mass293.089935 Da
  • ChemSpider ID4943548

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-(+)-3-[5-(Acetyloxy)-4,5-dihydro-3-furanyl]-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2-propenamide
2-Propenamide, 3-[5-(acetyloxy)-4,5-dihydro-3-furanyl]-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, (2E)- [ACD/Index Name]
4-{(1E)-3-[(2-Hydroxy-5-oxo-1-cyclopenten-1-yl)amino]-3-oxo-1-propen-1-yl}-2,3-dihydro-2-furanyl acetate [ACD/IUPAC Name]
4-{(1E)-3-[(2-Hydroxy-5-oxo-1-cyclopenten-1-yl)amino]-3-oxo-1-propen-1-yl}-2,3-dihydro-2-furanyl-acetat [German] [ACD/IUPAC Name]
4-{(1E)-3-[(2-Hydroxy-5-oxocyclopent-1-en-1-yl)amino]-3-oxoprop-1-en-1-yl}-2,3-dihydrofuran-2-yl acetate
68748-55-0 [RN]
Acétate de 4-{(1E)-3-[(2-hydroxy-5-oxo-1-cyclopentén-1-yl)amino]-3-oxo-1-propén-1-yl}-2,3-dihydro-2-furanyle [French] [ACD/IUPAC Name]
(E)-4-(3-((2-Hydroxy-5-oxocyclopent-1-en-1-yl)amino)-3-oxoprop-1-en-1-yl)-2,3-dihydrofuran-2-yl acetate
[4-[3-[(2-Hydroxy-5-oxocyclopenten-1-yl)amino]-3-oxoprop-1-enyl]-2,3-dihydrofuran-2-yl] acetate
4-[(1E)-2-[(2-HYDROXY-5-OXOCYCLOPENT-1-EN-1-YL)CARBAMOYL]ETH-1-EN-1-YL]-2,3-DIHYDROFURAN-2-YL ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM 6201 [DBID]
BRN 4525860 [DBID]
  • Miscellaneous

    • Bio Activity:

      Antibiotic with antibacterial, antifungal, antiviral and antitumor activity Hello Bio [HB4053]
      Antibiotic. Antibacterial, antifungal and antiviral. Antitumor compound. Hello Bio [HB4053]
      Antibiotics Hello Bio [HB4053]
      Cell signaling/Antibiotics/ Antivirals / antibacterials / immunomodulators Hello Bio [HB4053]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 522.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.6±6.0 kJ/mol
Flash Point: 270.0±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 210.7±5.0 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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-010 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):  5.408e+004
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4702e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -15.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8105
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7659  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.4518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6970
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 14.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  158 
   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 = 170.0553 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.462502 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.002 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.843E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.352  days   
  Kb Half-Life at pH 7:      43.519  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+014  hours   (5.638E+012 days)
    Half-Life from Model Lake : 1.476E+015  hours   (6.151E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.33e-006       0.602        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


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