ChemSpider 2D Image | 3-[3-(4-Bromophenyl)-3-oxo-1-propen-1-yl]-4H-chromen-4-one | C18H11BrO3

3-[3-(4-Bromophenyl)-3-oxo-1-propen-1-yl]-4H-chromen-4-one

  • Molecular FormulaC18H11BrO3
  • Average mass355.182 Da
  • Monoisotopic mass353.989136 Da
  • ChemSpider ID2749572

More details:

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

3-[3-(4-Bromophenyl)-3-oxo-1-propen-1-yl]-4H-chromen-4-one [ACD/IUPAC Name]
3-[3-(4-Bromophényl)-3-oxo-1-propén-1-yl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-[3-(4-Bromphenyl)-3-oxo-1-propen-1-yl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[3-(4-bromophenyl)-3-oxo-1-propen-1-yl]- [ACD/Index Name]
59431-45-7 [RN]
AC1MQZ5C

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

Density: 1.6±0.1 g/cm3
Boiling Point: 453.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction: 1.706
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 365.10
ACD/KOC (pH 5.5): 2375.65
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.10
ACD/KOC (pH 7.4): 2375.65
Polar Surface Area: 43 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 226.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  1.229
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.563E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6137
   Biowin2 (Non-Linear Model)     :   0.0854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1752  (months      )
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3372
   Biowin6 (MITI Non-Linear Model):   0.1007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7537
 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):  5.97E-005 Pa (4.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0502 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9968 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.917 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.050000 E-17 cm3/molecule-sec
      Half-Life =     0.283 Days (at 7E11 mol/cm3)
      Half-Life =      6.791 Hrs
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.147 

 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 = 1.770 (BCF = 58.87)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+007  hours   (1.352E+006 days)
    Half-Life from Model Lake :  3.54E+008  hours   (1.475E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000531        3.14         1000       
   Water     8.09            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5               1.3e+004     0          
     Persistence Time: 3e+003 hr

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