ChemSpider 2D Image | 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2,4,6-trimethylbenzoate | C22H20O4

4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2,4,6-trimethylbenzoate

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID626925

More details:

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

2,4,6-Triméthylbenzoate 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 2,4,6-trimethylbenzoate [ACD/IUPAC Name]
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-2,4,6-trimethylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4,6-trimethyl-, 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) 2,4,6-trimethylbenzoate
302573-12-2 [RN]
4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl 2,4,6-trimethylbenzoate
4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2,4,6-trimethylbenzoate
AC1LEURN
AGN-PC-0JVEAJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/13212037 [DBID]
ZINC00117682 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 565.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 293.6±28.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 96.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6515.95
    ACD/KOC (pH 5.5): 18691.19
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6515.95
    ACD/KOC (pH 7.4): 18691.19
    Polar Surface Area: 53 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 272.8±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-010  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.04597
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.837E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0941
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5878
   Biowin6 (MITI Non-Linear Model):   0.3994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7727
 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):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 11.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3569 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 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): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.758E+004
      Log Koc:  4.441 

 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 = 3.934 (BCF = 8584)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.415E+004  hours   (1423 days)
    Half-Life from Model Lake : 3.727E+005  hours   (1.553E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.000496        0.0254       1000       
   Water     4.02            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  60.8            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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