ChemSpider 2D Image | MFCD01540144 | C21H24O4

MFCD01540144

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID1473147

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

1,3-Dibutoxy-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
1,3-Dibutoxy-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
1,3-Dibutoxy-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
1,3-DIBUTOXY-BENZO(C)CHROMEN-6-ONE
1,3-Dibutoxy-benzo[c]chromen-6-one
6H-Dibenzo[b,d]pyran-6-one, 1,3-dibutoxy- [ACD/Index Name]
MFCD01540144
1,3-dibutoxybenzo[c]chromen-6-one
3,5-dibutoxy-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one
332055-37-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00872381 [DBID]
ZINC02295609 [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: 499.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 218.4±26.8 °C
    Index of Refraction: 1.556
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.45
    ACD/LogD (pH 5.5): 6.16
    ACD/BCF (pH 5.5): 28214.93
    ACD/KOC (pH 5.5): 53362.69
    ACD/LogD (pH 7.4): 6.16
    ACD/BCF (pH 7.4): 28214.93
    ACD/KOC (pH 7.4): 53362.69
    Polar Surface Area: 45 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 300.7±3.0 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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  1.074
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -4.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2818
   Biowin2 (Non-Linear Model)     :   0.2855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1664  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3886
   Biowin6 (MITI Non-Linear Model):   0.1282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6740
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 8.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.00794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.6677 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.500 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.475002 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.355 Min
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1195
      Log Koc:  3.077 

 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 = 2.743 (BCF = 553.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      612.2  hours   (25.51 days)
    Half-Life from Model Lake :       6833  hours   (284.7 days)

 Removal In Wastewater Treatment:
    Total removal:              54.47  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.92  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       0.0292          0.307        1000       
   Water     22.1            360          1000       
   Soil      70              720          1000       
   Sediment  7.91            3.24e+003    0          
     Persistence Time: 499 hr

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