4-Chlorochalcone C15H11ClO structure

Flashcard maker : Kate Moore

Molecular Formula C15H11ClO
Average mass 242.700 Da
Density 1.2±0.1 g/cm3
Boiling Point 381.9±34.0 °C at 760 mmHg
Flash Point 210.3±16.8 °C
Molar Refractivity 72.0±0.3 cm3
Polarizability 28.5±0.5 10-24cm3
Surface Tension 46.5±3.0 dyne/cm
Molar Volume 201.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      114-116 °C Alfa Aesar
      115 °C Jean-Claude Bradley Open Melting Point Dataset 4976
      114-116 °C Alfa Aesar A15978
      114-116 °C Indofine 23-002
    • Experimental LogP:

      4.538 Vitas-M STK361346
    • Experimental Flash Point:

    • Experimental Solubility:

      Soluble in chloroform Indofine 23-002
  • Miscellaneous
    • Appearance:

      Yellow shining powder Indofine 23-002
    • Safety:

      26-37 Alfa Aesar A15978
      36/37/38 Alfa Aesar A15978
      H315-H319-H335 Alfa Aesar A15978
      Irritant SynQuest 2917-5-01
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15978
      Warning Alfa Aesar A15978
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15978
  • Gas Chromatography
    • Retention Index (Kovats):

      1989 (estimated with error: 89) NIST Spectra mainlib_60378, mainlib_234478

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 210.3±16.8 °C
Index of Refraction: 1.632
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.90
ACD/KOC (pH 5.5): 3581.61
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.90
ACD/KOC (pH 7.4): 3581.61
Polar Surface Area: 17 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 201.8±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): 350.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 108.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.96E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000129 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): 5.499
 log Kow used: 4.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.957 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 : 1.72E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.138E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.30 (KowWin est)
 Log Kaw used: -5.153 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.453
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5845
 Biowin2 (Non-Linear Model) : 0.2484
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4557 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3149 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2003
 Biowin6 (MITI Non-Linear Model): 0.0613
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7458
 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): 0.0172 Pa (0.000129 mm Hg)
 Log Koa (Koawin est ): 9.453
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000174 
 Octanol/air (Koa) model: 0.000697 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00626 
 Mackay model : 0.0138 
 Octanol/air (Koa) model: 0.0528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.8070 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 25.4670 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 5.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 5.040 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): 0.01 (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 = 1.773 (BCF = 59.23)
 log Kow used: 4.30 (estimated)

 Volatilization from Water:
 Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5305 hours (221 days)
 Half-Life from Model Lake : 5.8E+004 hours (2417 days)

 Removal In Wastewater Treatment:
 Total removal: 45.27 percent
 Total biodegradation: 0.44 percent
 Total sludge adsorption: 44.83 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.235 7.87 1000 
 Water 15 900 1000 
 Soil 77.7 1.8e+003 1000 
 Sediment 7.11 8.1e+003 0 
 Persistence Time: 1.25e+003 hr




 

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