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Search term: GXXNBVMHVBIBPL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 6,7-Dibutoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C20H26O4

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

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID1285245

More details:






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

6,7-Dibutoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
6,7-Dibutoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
6,7-Dibutoxy-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 6,7-dibutoxy-2,3-dihydro- [ACD/Index Name]
6,7-dibutoxy-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
6,7-Dibutoxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
c20h26o4
MFCD02081007

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

EU-0013542 [DBID]
ZINC01797595 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 215.7±28.8 °C
Index of Refraction: 1.552
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3032.58
ACD/KOC (pH 5.5): 10811.26
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3032.58
ACD/KOC (pH 7.4): 10811.26
Polar Surface Area: 45 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 288.7±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 4.09E-007 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):  0.2744
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2451
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0896  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2924  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8362
   Biowin6 (MITI Non-Linear Model):   0.8381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1744
 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):  5.45E-005 Pa (4.09E-007 mm Hg)
  Log Koa (Koawin est  ): 10.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  0.00546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  0.304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1004 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 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): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.267E+004
      Log Koc:  4.103 

 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 = 3.331 (BCF = 2145)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5574  hours   (232.2 days)
    Half-Life from Model Lake : 6.096E+004  hours   (2540 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00193         0.0254       1000       
   Water     15.6            360          1000       
   Soil      54.8            720          1000       
   Sediment  29.6            3.24e+003    0          
     Persistence Time: 633 hr




                    

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