Found 251 results

Search term: MF = 'C_{18}H_{15}BrO_{4}'
ChemSpider 2D Image | (2E)-3-(6-Bromo-4H-1,3-benzodioxin-8-yl)-1-(4-methoxyphenyl)-2-propen-1-one | C18H15BrO4

(2E)-3-(6-Bromo-4H-1,3-benzodioxin-8-yl)-1-(4-methoxyphenyl)-2-propen-1-one

  • Molecular FormulaC18H15BrO4
  • Average mass375.213 Da
  • Monoisotopic mass374.015350 Da
  • ChemSpider ID4803379

  • 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-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(6-Bromo-4H-1,3-benzodioxin-8-yl)-1-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(6-Bromo-4H-1,3-benzodioxin-8-yl)-1-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 3-(6-bromo-4H-1,3-benzodioxin-8-yl)-1-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(6-bromo(2H,4H-benzo[e]1,3-dioxan-8-yl))-1-(4-methoxyphenyl)prop-2-en-1-one
(2E)-3-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
(E)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
(E)-3-(6-bromo-4H-benzo[d][1,3]dioxin-8-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
618390-64-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 549.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.3±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 306.50
    ACD/KOC (pH 5.5): 2096.00
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 306.50
    ACD/KOC (pH 7.4): 2096.00
    Polar Surface Area: 45 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 258.9±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  0.7737
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.763E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3819
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0866  (months      )
   Biowin4 (Primary Survey Model) :   3.2752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3836
 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):  8.65E-005 Pa (6.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7687 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.4287 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.479 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.358 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]
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  580.7
      Log Koc:  2.764 

 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 = 1.841 (BCF = 69.38)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.159E+008  hours   (3.4E+007 days)
    Half-Life from Model Lake : 8.901E+009  hours   (3.709E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       1.67e-005       4.17         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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