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

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

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID669767

More details:






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

2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3,4-trihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3,4-trihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-1-(2,3,4-trihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3,4-trihydroxyphenyl)- [ACD/Index Name]
170708-70-0 [RN]

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

ZINC00241872 [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: 568.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 212.6±23.6 °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: 3.31
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.30
    ACD/KOC (pH 5.5): 983.32
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 41.55
    ACD/KOC (pH 7.4): 380.77
    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) =  3.68
    
     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):  26.95
           log Kow used: 3.68 (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 :   2.30E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.622E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.68  (KowWin est)
      Log Kaw used:  -16.027  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.707
          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  ): 19.707
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  23.8 
           Octanol/air (Koa) model:  1.25E+007 
       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    :  9322
          Log Koc:  3.970 
    
     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 = 1.294 (BCF = 19.66)
           log Kow used: 3.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.527E+014  hours   (1.886E+013 days)
        Half-Life from Model Lake : 4.939E+015  hours   (2.058E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:              17.82  percent
        Total biodegradation:        0.22  percent
        Total sludge adsorption:    17.59  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       2.18e-008       1.18         1000       
       Water     11.3            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  1.26            8.1e+003     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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