ChemSpider 2D Image | 7-Butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4H-chromen-4-one | C23H24O5

7-Butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4H-chromen-4-one

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID1286126

More details:

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

4H-1-Benzopyran-4-one, 7-butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl- [ACD/Index Name]
7-Butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
7-Butoxy-3-(3,4-dihydro-2H-1,5-benzodioxépin-7-yl)-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2H,3H,4H-benzo[b]1,4-dioxepan-7-yl)-7-butoxy-2-methylchromen-4-one
303016-39-9 [RN]
7-butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylchromen-4-one
7-Butoxy-3-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-2-methyl-chromen-4-one
AC1LUMUO
AC1Q2XJC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11244685 [DBID]
ZINC01799812 [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: 536.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 233.6±30.2 °C
    Index of Refraction: 1.575
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2041.89
    ACD/KOC (pH 5.5): 8145.51
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2041.89
    ACD/KOC (pH 7.4): 8145.51
    Polar Surface Area: 54 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 317.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-008 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):  0.3445
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2508
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9801
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 464.7785 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.569 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.874998 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.449 Min
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  409.1
      Log Koc:  2.612 

 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 = 2.129 (BCF = 134.6)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+006  hours   (5.346E+004 days)
    Half-Life from Model Lake :   1.4E+007  hours   (5.832E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0118          0.341        1000       
   Water     13.3            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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