ChemSpider 2D Image | 3,5-Dibromo-2-hydroxy-7-[(2E)-3-(3-methoxyphenyl)-2-propenoyl]-2,4,6-cycloheptatrien-1-one | C17H12Br2O4

3,5-Dibromo-2-hydroxy-7-[(2E)-3-(3-methoxyphenyl)-2-propenoyl]-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC17H12Br2O4
  • Average mass440.083 Da
  • Monoisotopic mass437.910217 Da
  • ChemSpider ID7792146

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4,6-Cycloheptatrien-1-one, 3,5-dibromo-2-hydroxy-7-[(2E)-3-(3-methoxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
3,5-Dibrom-2-hydroxy-7-[(2E)-3-(3-methoxyphenyl)-2-propenoyl]-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
3,5-Dibromo-2-hydroxy-7-[(2E)-3-(3-methoxyphenyl)-2-propenoyl]-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
3,5-Dibromo-2-hydroxy-7-[(2E)-3-(3-méthoxyphényl)-2-propenoyl]-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
1210980-53-2 [RN]
3,5-dibromo-2-hydroxy-7-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
IXTWTQGUTCCHIH-AATRIKPKSA-N

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

AP-355/42027938 [DBID]
ZINC08397943 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 420.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 207.9±28.7 °C
    Index of Refraction: 1.714
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 70.4±3.0 dyne/cm
    Molar Volume: 242.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-013  (Modified Grain method)
    Subcooled liquid VP: 3.8E-011 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):  7.142
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -10.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2463
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3259
 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):  5.07E-009 Pa (3.8E-011 mm Hg)
  Log Koa (Koawin est  ): 13.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  592 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4741 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.1341 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.171 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.187900 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.237900 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    23.153 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.290 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59
      Log Koc:  1.771 

 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 = 1.448 (BCF = 28.03)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.855E+009  hours   (2.023E+008 days)
    Half-Life from Model Lake : 5.296E+010  hours   (2.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0455          3.8          1000       
   Water     15.6            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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