ChemSpider 2D Image | 3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 2-furoate | C19H16O5

3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 2-furoate

  • Molecular FormulaC19H16O5
  • Average mass324.327 Da
  • Monoisotopic mass324.099762 Da
  • ChemSpider ID615237

More details:






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

2-Furancarboxylic acid, 7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-1-yl ester [ACD/Index Name]
2-Furoate de 3-méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-yle [French] [ACD/IUPAC Name]
3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 2-furoate [ACD/IUPAC Name]
3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl-2-furoat [German] [ACD/IUPAC Name]
(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) furan-2-carboxylate
3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl furan-2-carboxylate
3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl furan-2-carboxylate
3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromenyl furan-2-carboxylate
405916-30-5 [RN]
5-methyl-9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-3-yl furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000533682 [DBID]
SMR000141127 [DBID]
ZINC00090983 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 543.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1169.55
ACD/KOC (pH 5.5): 5466.22
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1169.55
ACD/KOC (pH 7.4): 5466.22
Polar Surface Area: 66 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 240.0±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-007 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):  1.18
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -5.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9962
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5962
   Biowin6 (MITI Non-Linear Model):   0.4772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1492
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 10.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  0.00598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.2694 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 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): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 2.793 (BCF = 620.8)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+004  hours   (1263 days)
    Half-Life from Model Lake : 3.307E+005  hours   (1.378E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00102         0.0254       1000       
   Water     15.1            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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