ChemSpider 2D Image | MFCD02080840 | C21H18O5

MFCD02080840

  • Molecular FormulaC21H18O5
  • Average mass350.365 Da
  • Monoisotopic mass350.115417 Da
  • ChemSpider ID852293

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

(4-OXO-1,2,3,4-TETRAHYDRO-CYCLOPENTA(C)CHROMEN-7-YLOXY)-ACETIC ACID BENZYL ESTER
[(4-Oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétate de benzyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, phenylmethyl ester [ACD/Index Name]
Benzyl [(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Benzyl-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD02080840
(4-Oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid benzyl ester
307548-72-7 [RN]
benzyl 2-((4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetate
benzyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_001435 [DBID]
ZINC00629639 [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: 547.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 241.7±30.2 °C
    Index of Refraction: 1.630
    Molar Refractivity: 94.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 601.08
    ACD/KOC (pH 5.5): 3394.38
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 601.08
    ACD/KOC (pH 7.4): 3394.38
    Polar Surface Area: 62 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 57.5±5.0 dyne/cm
    Molar Volume: 264.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  2.492
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -7.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1891
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6711
   Biowin6 (MITI Non-Linear Model):   0.6460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4712
 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):  5.35E-006 Pa (4.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.0697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3312 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 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): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8708
      Log Koc:  3.940 

 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 = 2.359 (BCF = 228.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+006  hours   (5.68E+004 days)
    Half-Life from Model Lake : 1.487E+007  hours   (6.196E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00112         0.0255       1000       
   Water     17.2            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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