ChemSpider 2D Image | Chalcone, 4'-bromo- | C15H11BrO

Chalcone, 4'-bromo-

  • Molecular FormulaC15H11BrO
  • Average mass287.151 Da
  • Monoisotopic mass285.999329 Da
  • ChemSpider ID4511233

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Bromophenyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Bromophényl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one
(2E)-1-(4-Bromphenyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(E)-1-(4-Bromophenyl)-3-phenyl-2-propen-1-one
1-(4-bromophenyl)-3-phenylprop-2-en-1-one
1774-66-9 [RN]
2403-27-2 [RN]
2-Propen-1-one, 1- (4-bromophenyl)-3-phenyl-
2-Propen-1-one, 1-(4-bromophenyl)-3-phenyl- [ACD/Index Name]
More...

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

AI3-16122 [DBID]
CCRIS 2220 [DBID]
NSC28483 [DBID]
ZINC04242086 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 402.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 82.4±16.0 °C
Index of Refraction: 1.646
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 830.52
ACD/KOC (pH 5.5): 4278.31
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 830.52
ACD/KOC (pH 7.4): 4278.31
Polar Surface Area: 17 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 206.0±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-006  (Modified Grain method)
    Subcooled liquid VP: 6.69E-005 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):  1.906
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8848 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 :   9.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -5.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6354
   Biowin2 (Non-Linear Model)     :   0.1977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2287
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3435
 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):  0.00892 Pa (6.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.00231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6921 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.3521 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.063 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): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5815
      Log Koc:  3.765 

 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 = 1.962 (BCF = 91.53)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+004  hours   (448 days)
    Half-Life from Model Lake : 1.174E+005  hours   (4893 days)

 Removal In Wastewater Treatment:
    Total removal:              58.64  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.192           7.9          1000       
   Water     13.4            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  11.2            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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