ChemSpider 2D Image | 2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)ethanone | C17H16O6

2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)ethanone

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID668021

More details:

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

2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-1-(2,4,6-trihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
169903-78-0 [RN]

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

ZINC00238479 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 525.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 194.8±22.2 °C
    Index of Refraction: 1.652
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.35
    ACD/KOC (pH 5.5): 979.53
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 27.26
    ACD/KOC (pH 7.4): 248.78
    Polar Surface Area: 96 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 69.3±3.0 dyne/cm
    Molar Volume: 223.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 9.46E-010 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):  13.4
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  603.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -12.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2697
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5166
   Biowin6 (MITI Non-Linear Model):   0.3832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0834
 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):  1.26E-007 Pa (9.46E-010 mm Hg)
  Log Koa (Koawin est  ): 16.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.8 
       Octanol/air (Koa) model:  2.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0975 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9132
      Log Koc:  3.961 

 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 = 1.567 (BCF = 36.91)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.591E+011  hours   (1.496E+010 days)
    Half-Life from Model Lake : 3.917E+012  hours   (1.632E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.7e-005        1.18         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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