ChemSpider 2D Image | MFCD00192893 | C18H15BrO5

MFCD00192893

  • Molecular FormulaC18H15BrO5
  • Average mass391.213 Da
  • Monoisotopic mass390.010284 Da
  • ChemSpider ID4703564

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(6-Brom-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(6-Bromo-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(6-Bromo-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(6-bromo-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methoxyphenyl)-, (2E)- [ACD/Index Name]
MFCD00192893
(2E)-3-(6-bromo(2H,4H-benzo[e]1,3-dioxan-8-yl))-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
(E)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
170807-43-9 [RN]
3-(6-BROMO-4H-BENZO(1,3)DIOXIN-8-YL)-1-(2-HYDROXY-5-METHOXY-PHENYL)-PROPENONE

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

ZINC04338135 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 605.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 319.7±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 875.39
    ACD/KOC (pH 5.5): 4439.26
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 728.99
    ACD/KOC (pH 7.4): 3696.85
    Polar Surface Area: 65 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 257.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-008 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):  1.309
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.696 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 :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.449E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.0629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1076  (months      )
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3068
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2074
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5855 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.2455 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.096 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  960.1
      Log Koc:  2.982 

 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 = 2.070 (BCF = 117.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.363E+009  hours   (2.651E+008 days)
    Half-Life from Model Lake : 6.941E+010  hours   (2.892E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       7.4e-005        3.75         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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