ChemSpider 2D Image | 6-Methyl-7-(pentyloxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C18H22O3

6-Methyl-7-(pentyloxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID1285221

More details:

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

6-Methyl-7-(pentyloxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
6-Methyl-7-(pentyloxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
6-Méthyl-7-(pentyloxy)-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-6-methyl-7-(pentyloxy)- [ACD/Index Name]
307548-82-9 [RN]
6-methyl-7-pentoxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
6-methyl-7-pentyloxy-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
6-Methyl-7-pentyloxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
MFCD02080853

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

ZINC01797565 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 446.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 190.9±23.3 °C
    Index of Refraction: 1.563
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10599.31
    ACD/KOC (pH 5.5): 26477.87
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10599.31
    ACD/KOC (pH 7.4): 26477.87
    Polar Surface Area: 36 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 44.5±5.0 dyne/cm
    Molar Volume: 250.2±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.4967
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0804
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7143
   Biowin6 (MITI Non-Linear Model):   0.7353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0301
 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):  0.000404 Pa (3.03E-006 mm Hg)
  Log Koa (Koawin est  ): 9.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00743 
       Octanol/air (Koa) model:  0.000514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.0395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.8286 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 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): 0.292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8474
      Log Koc:  3.928 

 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 = 3.332 (BCF = 2149)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      489.8  hours   (20.41 days)
    Half-Life from Model Lake :       5485  hours   (228.5 days)

 Removal In Wastewater Treatment:
    Total removal:              83.99  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00195         0.0254       1000       
   Water     15.6            360          1000       
   Soil      54.9            720          1000       
   Sediment  29.5            3.24e+003    0          
     Persistence Time: 631 hr

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