ChemSpider 2D Image | 3-(2,5-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 2-furoate | C22H16O7

3-(2,5-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 2-furoate

  • Molecular FormulaC22H16O7
  • Average mass392.358 Da
  • Monoisotopic mass392.089600 Da
  • ChemSpider ID4148159

More details:






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

2-Furancarboxylic acid, 3-(2,5-dimethoxyphenyl)-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 3-(2,5-diméthoxyphényl)-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(2,5-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
3-(2,5-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl furan-2-carboxylate
3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl furan-2-carboxylate
864762-63-0 [RN]
C22H16O7
Furan-2-carboxylic acid 3-(2,5-dimethoxy-phenyl)-2-oxo-2H-chromen-7-yl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04087087 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.8±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 904.14
ACD/KOC (pH 5.5): 4546.46
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 904.14
ACD/KOC (pH 7.4): 4546.46
Polar Surface Area: 84 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 293.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 4.64E-009 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):  0.737
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51022 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1729
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7037
   Biowin6 (MITI Non-Linear Model):   0.4712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4443
 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):  6.19E-007 Pa (4.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85 
       Octanol/air (Koa) model:  45.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4315 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.615E+004
      Log Koc:  4.208 

 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 = 2.605 (BCF = 402.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.478E+008  hours   (1.866E+007 days)
    Half-Life from Model Lake : 4.885E+009  hours   (2.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0045          0.793        1000       
   Water     11.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  5.22            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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