ChemSpider 2D Image | 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2-methoxybenzoate | C20H16O5

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

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID626923

More details:

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

2-Méthoxybenzoate 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-methoxybenzoate [ACD/IUPAC Name]
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-2-methoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl ester [ACD/Index Name]
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-methoxybenzoate
329223-81-6 [RN]
4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl 2-methoxybenzoate

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

EU-0037550 [DBID]
ZINC00117677 [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: 552.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 245.2±30.2 °C
    Index of Refraction: 1.642
    Molar Refractivity: 89.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 688.33
    ACD/KOC (pH 5.5): 3740.22
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 688.33
    ACD/KOC (pH 7.4): 3740.22
    Polar Surface Area: 62 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 247.4±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 7.86E-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):  1.17
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0677
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8975  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7113
   Biowin6 (MITI Non-Linear Model):   0.6458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2502
 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):  1.05E-005 Pa (7.86E-008 mm Hg)
  Log Koa (Koawin est  ): 11.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7572 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 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
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4526
      Log Koc:  3.656 

 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 = 2.732 (BCF = 539.2)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.615E+005  hours   (3.173E+004 days)
    Half-Life from Model Lake : 8.308E+006  hours   (3.462E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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         0.0255       1000       
   Water     15.5            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement