trans-4-Bromo-4′-chlorochalcone C15H10BrClO structure

Flashcard maker : Alden Wolfe

Molecular FormulaC15H10BrClO
Average mass321.596 Da
Density1.5±0.1 g/cm3
Boiling Point436.0±45.0 °C at 760 mmHg
Flash Point217.5±28.7 °C
Molar Refractivity79.7±0.3 cm3
Polarizability31.6±0.5 10-24cm3
Surface Tension49.2±3.0 dyne/cm
Molar Volume218.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      167-168 °C MolMall
      168 °C Jean-Claude Bradley Open Melting Point Dataset 9997
      167-168 °C MolMall 19841
      167-168 °C LabNetwork LN01085574
    • Experimental LogP:

      5.668 Vitas-M STK667009
  • Gas Chromatography
    • Retention Index (Kovats):

      2309 (estimated with error: 89) NIST Spectra mainlib_234493

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 436.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4575.40
ACD/KOC (pH 5.5): 14512.02
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4575.40
ACD/KOC (pH 7.4): 14512.02
Polar Surface Area: 17 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 218.0±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) = 5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 381.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 131.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.06E-006 (Modified Grain method)
 Subcooled liquid VP: 2.38E-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): 0.3374
 log Kow used: 5.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3398 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 : 6.84E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.584E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.19 (KowWin est)
 Log Kaw used: -5.553 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.743
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3085
 Biowin2 (Non-Linear Model) : 0.0033
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1234 (months )
 Biowin4 (Primary Survey Model) : 3.0427 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1242
 Biowin6 (MITI Non-Linear Model): 0.0260
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8686
 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): 0.00317 Pa (2.38E-005 mm Hg)
 Log Koa (Koawin est ): 10.743
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000945 
 Octanol/air (Koa) model: 0.0136 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.033 
 Mackay model : 0.0703 
 Octanol/air (Koa) model: 0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.1444 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 24.8044 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 5.796 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 5.175 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): 0.0517 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9418
 Log Koc: 3.974 

 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 = 2.458 (BCF = 287)
 log Kow used: 5.19 (estimated)

 Volatilization from Water:
 Henry LC: 6.84E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.535E+004 hours (639.7 days)
 Half-Life from Model Lake : 1.676E+005 hours (6984 days)

 Removal In Wastewater Treatment:
 Total removal: 82.88 percent
 Total biodegradation: 0.71 percent
 Total sludge adsorption: 82.17 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 0.0891 8.03 1000 
 Water 6.77 1.44e+003 1000 
 Soil 62.1 2.88e+003 1000 
 Sediment 31.1 1.3e+004 0 
 Persistence Time: 2.79e+003 hr




 

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