ChemSpider 2D Image | 6,7-Dipropoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C18H22O4

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

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID1712740

More details:

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

6,7-Dipropoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
6,7-Dipropoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
6,7-Dipropoxy-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-6,7-dipropoxy- [ACD/Index Name]
10,11-dipropoxy-8-oxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10,12-tetraen-7-one
6,7-dipropoxy-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
6,7-dipropoxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
6,7-dipropoxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
MFCD02676907

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

Enamine_001358 [DBID]
MLS000112552 [DBID]
SMR000108465 [DBID]
ZINC02993436 [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: 471.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 208.4±28.8 °C
    Index of Refraction: 1.561
    Molar Refractivity: 83.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 593.37
    ACD/KOC (pH 5.5): 3363.16
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 593.37
    ACD/KOC (pH 7.4): 3363.16
    Polar Surface Area: 45 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 256.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  2.772
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0416
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8209
   Biowin6 (MITI Non-Linear Model):   0.8313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7579
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 9.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.000979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.0727 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2990 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 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): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3724
      Log Koc:  3.571 

 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 = 2.575 (BCF = 375.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9342  hours   (389.2 days)
    Half-Life from Model Lake : 1.021E+005  hours   (4252 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00109         0.0254       1000       
   Water     16.4            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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