ChemSpider 2D Image | Methyl 5-{[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]methyl}-2-furoate | C21H20O6

Methyl 5-{[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]methyl}-2-furoate

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID1107771

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

2-Furancarboxylic acid, 5-[[(7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-1-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
374762-31-9 [RN]
5-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxymethyl]-2-furancarboxylic acid methyl ester
5-{[(3-Méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-yl)oxy]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[[(7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-1-yl)oxy]methyl]-2-furancarboxylate
Methyl 5-{[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]methyl}-2-furoate [ACD/IUPAC Name]
Methyl-5-{[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]methyl}-2-furoat [German] [ACD/IUPAC Name]
5-(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yloxymethyl)-furan-2-carboxylic acid methyl ester
methyl 5-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromenyloxy)methyl]furan-2-carboxylate
methyl 5-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000112471 [DBID]
SMR000108385 [DBID]
ZINC01151044 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.4±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1795.51
    ACD/KOC (pH 5.5): 7429.24
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1795.51
    ACD/KOC (pH 7.4): 7429.24
    Polar Surface Area: 75 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 55.6±5.0 dyne/cm
    Molar Volume: 277.9±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.16E-008 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):  0.7919
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -7.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1071
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5968
   Biowin6 (MITI Non-Linear Model):   0.4340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0373
 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):  4.21E-006 Pa (3.16E-008 mm Hg)
  Log Koa (Koawin est  ): 12.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9396 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.352E+004
      Log Koc:  4.131 

 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 = 2.710 (BCF = 512.6)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+006  hours   (1.043E+005 days)
    Half-Life from Model Lake :  2.73E+007  hours   (1.138E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00104         0.0253       1000       
   Water     15.6            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  9.97            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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