ChemSpider 2D Image | 3-[3-Cinnamoyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid | C28H23NO7

3-[3-Cinnamoyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid

  • Molecular FormulaC28H23NO7
  • Average mass485.485 Da
  • Monoisotopic mass485.147461 Da
  • ChemSpider ID2940374

More details:

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

3-[3-Cinnamoyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
3-[3-Cinnamoyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 3-[3-cinnamoyl-2-(2,5-diméthoxyphényl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[2-(2,5-dimethoxyphenyl)-2,5-dihydro-4-hydroxy-5-oxo-3-(1-oxo-3-phenyl-2-propen-1-yl)-1H-pyrrol-1-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 699.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.0±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.82
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 351.6±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-020  (Modified Grain method)
    Subcooled liquid VP: 2.25E-017 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):  0.2449
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.208E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -19.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4609
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2032  (months      )
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5428
   Biowin6 (MITI Non-Linear Model):   0.1328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5694
 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):  3E-015 Pa (2.25E-017 mm Hg)
  Log Koa (Koawin est  ): 23.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+009 
       Octanol/air (Koa) model:  3.64E+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 =  89.9759 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.6359 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.386 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]
   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    :  214.6
      Log Koc:  2.332 

 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: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.287E+017  hours   (2.203E+016 days)
    Half-Life from Model Lake : 5.768E+018  hours   (2.403E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00109         2.33         1000       
   Water     8.34            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.78            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement