ChemSpider 2D Image | 7-[(3-Methyl-2-buten-1-yl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C17H18O3

7-[(3-Methyl-2-buten-1-yl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID656864

More details:

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

7-[(3-Methyl-2-buten-1-yl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-[(3-Methyl-2-buten-1-yl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-[(3-Méthyl-2-butén-1-yl)oxy]-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
374703-73-8 [RN]
7-(3-METHYLBUT-2-ENOXY)-2,3-DIHYDRO-1H-CYCLOPENTA[C]CHROMEN-4-ONE
7-(3-methylbut-2-enyloxy)-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
7-[(3-methylbut-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
7-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

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

EU-0080206 [DBID]
ZINC00200898 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 450.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 193.2±23.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 76.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 511.50
    ACD/KOC (pH 5.5): 3024.09
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 511.50
    ACD/KOC (pH 7.4): 3024.09
    Polar Surface Area: 36 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 227.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-007  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  2.459
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.381E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -4.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9249
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5871
   Biowin6 (MITI Non-Linear Model):   0.5143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3329
 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):  0.000759 Pa (5.69E-006 mm Hg)
  Log Koa (Koawin est  ): 8.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  0.000106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.00844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0949 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1107.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.490 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4209
      Log Koc:  3.624 

 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 = 2.788 (BCF = 614.4)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      505.7  hours   (21.07 days)
    Half-Life from Model Lake :       5654  hours   (235.6 days)

 Removal In Wastewater Treatment:
    Total removal:              57.63  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.05  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000996        0.0243       1000       
   Water     15              900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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