Dibenzoylethylene C16H12O2 structure

Flashcard maker : Lily Taylor

C16H12O2 structure
Molecular Formula C16H12O2
Average mass 236.265 Da
Density 1.1┬▒0.1 g/cm3
Boiling Point 387.9┬▒38.0 °C at 760 mmHg
Flash Point 145.4┬▒23.8 °C
Molar Refractivity 70.1┬▒0.3 cm3
Polarizability 27.8┬▒0.5 10-24cm3
Surface Tension 44.5┬▒3.0 dyne/cm
Molar Volume 208.3┬▒3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.1┬▒0.1 g/cm3
Boiling Point: 387.9┬▒38.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7┬▒3.0 kJ/mol
Flash Point: 145.4┬▒23.8 °C
Index of Refraction: 1.588
Molar Refractivity: 70.1┬▒0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.73
ACD/KOC (pH 5.5): 1464.44
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.73
ACD/KOC (pH 7.4): 1464.44
Polar Surface Area: 34 Å2
Polarizability: 27.8┬▒0.5 10-24cm3
Surface Tension: 44.5┬▒3.0 dyne/cm
Molar Volume: 208.3┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 358.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method)
 Subcooled liquid VP: 8.35E-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): 89.31
 log Kow used: 2.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 219.46 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 : 4.34E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.794E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (KowWin est)
 Log Kaw used: -7.751 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.681
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9049
 Biowin2 (Non-Linear Model) : 0.9126
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6761 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4722 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3393
 Biowin6 (MITI Non-Linear Model): 0.2026
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6127
 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): 0.0111 Pa (8.35E-005 mm Hg)
 Log Koa (Koawin est ): 10.681
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000269 
 Octanol/air (Koa) model: 0.0118 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00964 
 Mackay model : 0.0211 
 Octanol/air (Koa) model: 0.485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.8514 E-12 cm3/molecule-sec
 Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.029 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 566.4
 Log Koc: 2.753 

 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 = 0.713 (BCF = 5.161)
 log Kow used: 2.93 (estimated)

 Volatilization from Water:
 Henry LC: 4.34E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.074E+006 hours (8.64E+004 days)
 Half-Life from Model Lake : 2.262E+007 hours (9.426E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 5.14 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.02 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 0.00337 22.4 1000 
 Water 13.2 900 1000 
 Soil 86.6 1.8e+003 1000 
 Sediment 0.257 8.1e+003 0 
 Persistence Time: 1.76e+003 hr


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