ChemSpider 2D Image | 9-Hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)-2-propenoyl]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C25H24O7

9-Hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)-2-propenoyl]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID21361446
  • Double-bond stereo - Double-bond stereo


More details:






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

9-Hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)-2-propenoyl]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
9-Hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)-2-propenoyl]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
9-Hydroxy-7-méthyl-8-[(2E)-3-(2,4,5-triméthoxyphényl)-2-propenoyl]-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-9-hydroxy-7-methyl-8-[(2E)-1-oxo-3-(2,4,5-trimethoxyphenyl)-2-propen-1-yl]- [ACD/Index Name]
1021094-50-7 [RN]
9-hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
9-hydroxy-7-methyl-8-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
C25H24O7

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 241.4±25.0 °C
Index of Refraction: 1.635
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1504.95
ACD/KOC (pH 5.5): 6188.54
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 100.74
ACD/KOC (pH 7.4): 414.27
Polar Surface Area: 91 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 323.0±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-014  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  0.2399
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.165E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -12.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2870
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.6273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6640
   Biowin6 (MITI Non-Linear Model):   0.3003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1731
 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):  8.31E-010 Pa (6.23E-012 mm Hg)
  Log Koa (Koawin est  ): 17.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+003 
       Octanol/air (Koa) model:  7.73E+004 
   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 = 263.3796 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.0396 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.240 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.947 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.775002 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    90.824997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.382 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    18.169 Min (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    :  9.172E+004
      Log Koc:  4.962 

 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 = 2.480 (BCF = 301.9)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.482E+010  hours   (3.951E+009 days)
    Half-Life from Model Lake : 1.034E+012  hours   (4.31E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00324         0.233        1000       
   Water     6.78            1.44e+003    1000       
   Soil      60.1            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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