ChemSpider 2D Image | 2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethanone | C20H22O5

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

  • Molecular FormulaC20H22O5
  • Average mass342.386 Da
  • Monoisotopic mass342.146729 Da
  • ChemSpider ID636181

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-dihydroxy-5-propylphenyl)ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethanone [ACD/IUPAC Name]
2-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-1-(2,4-dihydroxy-5-propylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dihydroxy-5-propylphenyl)- [ACD/Index Name]
170511-36-1 [RN]
2-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethan-1 -one
2-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethan-1-one

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

ZINC00138886 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 194.3±23.6 °C
Index of Refraction: 1.601
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 585.54
ACD/KOC (pH 5.5): 3323.60
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 355.48
ACD/KOC (pH 7.4): 2017.74
Polar Surface Area: 76 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 274.5±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  0.8299
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.700E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -11.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1962
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3689
   Biowin6 (MITI Non-Linear Model):   0.1989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1727
 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 (9.48E-010 mm Hg)
  Log Koa (Koawin est  ): 17.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  2.6E+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 = 219.4224 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 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    :  3.255E+004
      Log Koc:  4.512 

 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 = 2.516 (BCF = 328.4)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+010  hours   (1.05E+009 days)
    Half-Life from Model Lake : 2.748E+011  hours   (1.145E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000302        1.17         1000       
   Water     6.74            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  27.3            8.1e+003     0          
     Persistence Time: 2.48e+003 hr




                    

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