ChemSpider 2D Image | 2-(2-Furylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C24H19NO6

2-(2-Furylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID3876850

More details:






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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-(2-furanylmethyl)-1,2-dihydro-1-(4-hydroxy-3-methoxyphenyl)-7-methyl- [ACD/Index Name]
2-(2-Furylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-(2-Furylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-(2-Furylméthyl)-1-(4-hydroxy-3-méthoxyphényl)-7-méthyl-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
2-(2-furylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-7-methylchromeno[2,3-c]3-pyrroline-3,9-dione
2-(furan-2-ylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
2-(furan-2-ylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
2-Furan-2-ylmethyl-1-(4-hydroxy-3-methoxy-phenyl)-7-methyl-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
848753-70-8 [RN]
C24H19NO6

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

Density: 1.5±0.1 g/cm3
Boiling Point: 665.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 356.2±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.92
ACD/KOC (pH 5.5): 757.26
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.52
ACD/KOC (pH 7.4): 753.25
Polar Surface Area: 89 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 286.4±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  6.163
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -17.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2001
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0653  (months      )
   Biowin4 (Primary Survey Model) :   3.5541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2197
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9714
 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):  7.11E-010 Pa (5.33E-012 mm Hg)
  Log Koa (Koawin est  ): 20.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+003 
       Octanol/air (Koa) model:  1.06E+008 
   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 = 198.2893 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  9.807E+004
      Log Koc:  4.992 

 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 = 0.793 (BCF = 6.215)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+016  hours   (8.238E+014 days)
    Half-Life from Model Lake : 2.157E+017  hours   (8.987E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       9.1e-008        1.02         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement