ChemSpider 2D Image | (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)acrylamide | C15H15NO5

(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)acrylamide

  • Molecular FormulaC15H15NO5
  • Average mass289.283 Da
  • Monoisotopic mass289.095032 Da
  • ChemSpider ID4952707

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)-N-(2-hydroxy-5-oxo-1-cyclopentén-1-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, (2E)- [ACD/Index Name]
117820-36-7 [RN]
2880 II
2880-II
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, (E)-
2-PROPENAMIDE,3-(4-HYDROXY-3-METHOXYPHENYL)-N-(2-HYDROXY-5-OXO-1-CYCLOPENTEN-1-YL)-, (2E)-
N-(3-Hydroxy-1-oxocyclopent-2-en-2-yl)-3-(4-hydroxy-3-methoxyphenyl)propenamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 207.2±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-011 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):  2.663e+004
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -18.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2333
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.4058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4851
 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):  3.13E-009 Pa (2.35E-011 mm Hg)
  Log Koa (Koawin est  ): 18.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  957 
       Octanol/air (Koa) model:  2.71E+005 
   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 = 115.7355 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 118.3955 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.109 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.187500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.495 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    :  24.09
      Log Koc:  1.382 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.395E+016  hours   (3.914E+015 days)
    Half-Life from Model Lake : 1.025E+018  hours   (4.27E+016 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       8.35e-009       1.89         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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