ChemSpider 2D Image | 6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-furoate | C18H14O5

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

  • Molecular FormulaC18H14O5
  • Average mass310.301 Da
  • Monoisotopic mass310.084137 Da
  • ChemSpider ID1672788

More details:

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

2-Furancarboxylic acid, 7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
2-Furoate de 6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-furoate [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl-2-furoat [German] [ACD/IUPAC Name]
Furan-2-carboxylic acid 6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl ester
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) furan-2-carboxylate
(6-OXO-7,8,9,10-TETRAHYDROBENZO[C]ISOCHROMEN-3-YL) FURAN-2-CARBOXYLATE
328022-56-6 [RN]
6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl furan-2-carboxylate
6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01152593 [DBID]
MLS000109403 [DBID]
SMR000105346 [DBID]
UNM000000602001 [DBID]
ZINC02883611 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 80.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 421.61
    ACD/KOC (pH 5.5): 2633.41
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 421.61
    ACD/KOC (pH 7.4): 2633.41
    Polar Surface Area: 66 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 224.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  4.189
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -5.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6047
   Biowin6 (MITI Non-Linear Model):   0.5316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1272
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.28E-005 Pa (4.71E-007 mm Hg)
  Log Koa (Koawin est  ): 9.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0478 
       Octanol/air (Koa) model:  0.00186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9930 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 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): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6229
      Log Koc:  3.794 

 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 = 2.372 (BCF = 235.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.274E+004  hours   (1364 days)
    Half-Life from Model Lake : 3.573E+005  hours   (1.489E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00258         0.0254       1000       
   Water     23.9            360          1000       
   Soil      73.1            720          1000       
   Sediment  2.98            3.24e+003    0          
     Persistence Time: 473 hr

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