Found 29 results

Search term: MF = 'C_{17}H_{10}BrClO_{4}'
ChemSpider 2D Image | 5-(4-Bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy-2(5H)-furanone | C17H10BrClO4

5-(4-Bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy-2(5H)-furanone

  • Molecular FormulaC17H10BrClO4
  • Average mass393.616 Da
  • Monoisotopic mass391.945099 Da
  • ChemSpider ID12544628

More details:

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

2(5H)-Furanone, 5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy- [ACD/Index Name]
5-(4-Bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy-2(5H)-furanone [ACD/IUPAC Name]
5-(4-Bromophényl)-4-(4-chlorobenzoyl)-3-hydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
5-(4-Bromphenyl)-4-(4-chlorbenzoyl)-3-hydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
(4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione
2-(4-BROMOPHENYL)-3-(4-CHLOROBENZOYL)-4-HYDROXY-2H-FURAN-5-ONE
5-(4-Bromo-phenyl)-4-(4-chloro-benzoyl)-3-hydroxy-5H-furan-2-one
5-(4-BROMOPHENYL)-4-(4-CHLOROBENZOYL)-3-HYDROXY-5H-FURAN-2-ONE
5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxyfuran-2(5H)-one
5-(4-bromophenyl)-4-[(4-chlorophenyl)(hydroxy)methylidene]dihydrofuran-2,3-dione
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 566.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 296.4±30.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 88.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 37.91
    ACD/KOC (pH 5.5): 237.75
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.10
    Polar Surface Area: 64 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 231.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-013  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  17.95
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.607E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.1780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3927
   Biowin6 (MITI Non-Linear Model):   0.1143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3838
 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):  4.19E-009 Pa (3.14E-011 mm Hg)
  Log Koa (Koawin est  ): 14.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  717 
       Octanol/air (Koa) model:  98.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3290 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  118.3
      Log Koc:  2.073 

 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 = 0.508 (BCF = 3.221)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.163E+010  hours   (1.735E+009 days)
    Half-Life from Model Lake : 4.542E+011  hours   (1.892E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00834         1.76         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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