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ChemSpider 2D Image | 6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl cyclopropanecarboxylate | C17H16O4

6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl cyclopropanecarboxylate

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID2180101

More details:

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

6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl cyclopropanecarboxylate [ACD/IUPAC Name]
6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylate de 6-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-oxobenzo[b]cyclopenta[d]pyran-7-yl ester [ACD/Index Name]
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopropanecarboxylate
405919-04-2 [RN]
6-methyl-4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl cyclopropanecarboxylate
Cyclopropanecarboxylic acid 6-methyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yl ester
MFCD02331317

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

ZINC04754924 [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: 466.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 241.4±27.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 74.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.66
    ACD/KOC (pH 5.5): 1480.98
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.66
    ACD/KOC (pH 7.4): 1480.98
    Polar Surface Area: 53 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 55.2±5.0 dyne/cm
    Molar Volume: 212.7±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  20.4
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.439E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -3.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9606
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6776
   Biowin6 (MITI Non-Linear Model):   0.5841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3926
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000425 Pa (3.19E-006 mm Hg)
  Log Koa (Koawin est  ): 6.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00705 
       Octanol/air (Koa) model:  1.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.6659 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.988 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.487499 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.791 Min
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1529
      Log Koc:  3.184 

 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 = 0.238 (BCF = 1.73)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.3  hours   (5.137 days)
    Half-Life from Model Lake :       1486  hours   (61.94 days)

 Removal In Wastewater Treatment:
    Total removal:              10.61  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.03  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0433          0.405        1000       
   Water     24.4            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.818           3.24e+003    0          
     Persistence Time: 458 hr

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