ChemSpider 2D Image | (2E)-3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)-2-propen-1-one | C18H16O4

(2E)-3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID4647824
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-1-(2-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
(2E)-3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-on
(2E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
(E)-3-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-1-(2-hydroxy-phenyl)-propenone
149744-51-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000590487 [DBID]
SMR000217531 [DBID]
ZINC04070534 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 178.3±22.2 °C
Index of Refraction: 1.638
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.02
ACD/KOC (pH 5.5): 3568.87
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 458.48
ACD/KOC (pH 7.4): 2532.79
Polar Surface Area: 56 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 234.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  7.111
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -8.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9929
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5321
   Biowin6 (MITI Non-Linear Model):   0.3884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2942
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7259 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.3859 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.533 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.486 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6290
      Log Koc:  3.799 

 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 = 1.921 (BCF = 83.37)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+007  hours   (6.751E+005 days)
    Half-Life from Model Lake : 1.768E+008  hours   (7.365E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00305         2.75         1000       
   Water     10.2            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.47            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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