ChemSpider 2D Image | Methyl 3-methyl-5-{[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}-2-furoate | C21H16O6

Methyl 3-methyl-5-{[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}-2-furoate

  • Molecular FormulaC21H16O6
  • Average mass364.348 Da
  • Monoisotopic mass364.094696 Da
  • ChemSpider ID1397073

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

2-Furancarboxylic acid, 3-methyl-5-[[(6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
3-Méthyl-5-{[(6-oxo-6H-benzo[c]chromén-3-yl)oxy]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-methyl-5-{[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}-2-furoate [ACD/IUPAC Name]
Methyl-3-methyl-5-{[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}-2-furoat [German] [ACD/IUPAC Name]
374766-23-1 [RN]
AC1LXFMH
AGN-PC-0K91Q8
c21h16o6
MCULE-9977380128
methyl 3-methyl-5-(((6-oxo-6H-benzo[c]chromen-3-yl)oxy)methyl)furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02119324 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.3±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3358.31
ACD/KOC (pH 5.5): 11630.31
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3358.31
ACD/KOC (pH 7.4): 11630.31
Polar Surface Area: 75 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 275.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-011  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  0.6216
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.877E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -8.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1090
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7886  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5628
   Biowin6 (MITI Non-Linear Model):   0.3510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1357
 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):  1.27E-006 Pa (9.51E-009 mm Hg)
  Log Koa (Koawin est  ): 11.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  0.0753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3890 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.033E+004
      Log Koc:  4.308 

 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 = 1.826 (BCF = 66.97)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.353E+006  hours   (3.064E+005 days)
    Half-Life from Model Lake : 8.021E+007  hours   (3.342E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.0569          2.35         1000       
   Water     15.6            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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