ChemSpider 2D Image | 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2-furoate | C17H12O5

4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2-furoate

  • Molecular FormulaC17H12O5
  • Average mass296.274 Da
  • Monoisotopic mass296.068481 Da
  • ChemSpider ID626918

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

2-Furancarboxylic acid, 1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl ester [ACD/Index Name]
2-Furoate de 4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yle [French] [ACD/IUPAC Name]
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2-furoate [ACD/IUPAC Name]
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
Furan-2-carboxylic acid 4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yl ester
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) furan-2-carboxylate
302573-09-7 [RN]
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl furan-2-carboxylate
4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl furan-2-carboxylate
4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01219903 [DBID]
MLS000526449 [DBID]
SMR000116923 [DBID]
UNM000000543501 [DBID]
ZINC00117671 [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: 494.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.9±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.62
    ACD/KOC (pH 5.5): 1150.75
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.62
    ACD/KOC (pH 7.4): 1150.75
    Polar Surface Area: 66 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 208.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  13.29
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.416E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9549
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6267
   Biowin6 (MITI Non-Linear Model):   0.5732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2472
 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):  0.000129 Pa (9.71E-007 mm Hg)
  Log Koa (Koawin est  ): 9.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.000802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.0603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2441 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3377
      Log Koc:  3.529 

 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 = 1.993 (BCF = 98.49)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.252E+004  hours   (1772 days)
    Half-Life from Model Lake :  4.64E+005  hours   (1.934E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00263         0.0254       1000       
   Water     24.7            360          1000       
   Soil      74.2            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 464 hr

    Click to predict properties on the Chemicalize site


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