ChemSpider 2D Image | MFCD02080854 | C17H18O5

MFCD02080854

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID2068902

More details:

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

[(6-Méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1,2,3,4-tetrahydro-6-methyl-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
ETHYL ((6-METHYL-4-OXO-1,2,3,4-TETRAHYDROCYCLOPENTA(C)CHROMEN-7-YL)OXY)ACETATE
Ethyl [(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Ethyl-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD02080854
307548-84-1 [RN]
ethyl 2-((6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetate
ethyl 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
ethyl 2-(6-methyl-4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy)acetate

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

EU-0048593 [DBID]
MLS000061876 [DBID]
SMR000070736 [DBID]
ZINC04038766 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 469.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 208.9±28.8 °C
Index of Refraction: 1.577
Molar Refractivity: 78.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.38
ACD/KOC (pH 5.5): 1265.05
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.38
ACD/KOC (pH 7.4): 1265.05
Polar Surface Area: 62 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 237.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  17.95
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1386
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9117
   Biowin6 (MITI Non-Linear Model):   0.8955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4075
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 9.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00082 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.0616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4987 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 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): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.9
      Log Koc:  2.829 

 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 = 1.844 (BCF = 69.82)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.973E+004  hours   (2905 days)
    Half-Life from Model Lake : 7.608E+005  hours   (3.17E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00117         0.0255       1000       
   Water     18.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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