ChemSpider 2D Image | 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl (2-isopropyl-5-methylphenoxy)acetate | C24H24O5

4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl (2-isopropyl-5-methylphenoxy)acetate

  • Molecular FormulaC24H24O5
  • Average mass392.444 Da
  • Monoisotopic mass392.162384 Da
  • ChemSpider ID1289294

More details:

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

(2-Isopropyl-5-méthylphénoxy)acétate 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-isopropyl-5-methylphenoxy)acetate [ACD/IUPAC Name]
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-(2-isopropyl-5-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[5-methyl-2-(1-methylethyl)phenoxy]-, 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-(5-methyl-2-propan-2-ylphenoxy)acetate
302573-28-0 [RN]
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl [5-methyl-2-(propan-2-yl)phenoxy]acetate
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2-(2-isopropyl-5-methylphenoxy)acetate
4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl 2-[5-methyl-2-(methylethyl)phenoxy]acetate
4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-[5-methyl-2-(propan-2-yl)phenoxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01219947 [DBID]
ZINC01807749 [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: 582.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 253.2±30.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 107.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9333.55
    ACD/KOC (pH 5.5): 24174.05
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9333.55
    ACD/KOC (pH 7.4): 24174.05
    Polar Surface Area: 62 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 312.2±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-011  (Modified Grain method)
    Subcooled liquid VP: 7.91E-009 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):  0.009445
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -6.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1503
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6177
   Biowin6 (MITI Non-Linear Model):   0.4699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1611
 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-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5568 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.798E+004
      Log Koc:  4.763 

 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 = 4.311 (BCF = 2.046e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+005  hours   (6118 days)
    Half-Life from Model Lake : 1.602E+006  hours   (6.674E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.00453         0.272        1000       
   Water     2.65            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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