ChemSpider 2D Image | Ethyl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate | C16H15ClO5

Ethyl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate

  • Molecular FormulaC16H15ClO5
  • Average mass322.740 Da
  • Monoisotopic mass322.060791 Da
  • ChemSpider ID1495395

More details:

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

[(8-Chloro-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(8-chloro-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Ethyl-[(8-chlor-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(8-Chloro-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid ethyl ester
304880-44-2 [RN]
ethyl 2-((8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetate
ethyl 2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
ethyl 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
MFCD01540173

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

BAS 00872495 [DBID]
EU-0072636 [DBID]
UNM000000560801 [DBID]
ZINC02345154 [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: 495.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 200.1±27.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 78.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 420.66
    ACD/KOC (pH 5.5): 2629.12
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 420.66
    ACD/KOC (pH 7.4): 2629.12
    Polar Surface Area: 62 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 232.1±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-008  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  11.24
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8157
   Biowin6 (MITI Non-Linear Model):   0.7374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3770
 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):  0.000118 Pa (8.88E-007 mm Hg)
  Log Koa (Koawin est  ): 9.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8905 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 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): 0.574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.2
      Log Koc:  2.820 

 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 = 1.919 (BCF = 82.96)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+005  hours   (4472 days)
    Half-Life from Model Lake : 1.171E+006  hours   (4.879E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00116         0.0255       1000       
   Water     18.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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