(2E)-2-Benzylidene-1-indanone C16H12O structure

Flashcard maker : Matilda Campbell

C16H12O structure
Molecular Formula C16H12O
Average mass 220.266 Da
Density 1.2±0.1 g/cm3
Boiling Point 392.2±42.0 °C at 760 mmHg
Flash Point 173.7±22.8 °C
Molar Refractivity 69.2±0.3 cm3
Polarizability 27.4±0.5 10-24cm3
Surface Tension 54.0±3.0 dyne/cm
Molar Volume 182.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      109-110 °C MolMall
      109-110 °C MolMall 16429
      109-110 °C LabNetwork LN01066283

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 173.7±22.8 °C
Index of Refraction: 1.681
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 612.06
ACD/KOC (pH 5.5): 3438.67
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 612.06
ACD/KOC (pH 7.4): 3438.67
Polar Surface Area: 17 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 182.8±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) = 4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 356.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 117.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method)
 Subcooled liquid VP: 9.16E-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): 5.269
 log Kow used: 4.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.96799 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 : 1.33E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.106E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.47 (KowWin est)
 Log Kaw used: -5.265 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.735
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8323
 Biowin2 (Non-Linear Model) : 0.8586
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6371 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4441 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1990
 Biowin6 (MITI Non-Linear Model): 0.1177
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3918
 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): 0.0122 Pa (9.16E-005 mm Hg)
 Log Koa (Koawin est ): 9.735
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000246 
 Octanol/air (Koa) model: 0.00133 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00879 
 Mackay model : 0.0193 
 Octanol/air (Koa) model: 0.0964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.2626 E-12 cm3/molecule-sec
 Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.445 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
 Half-Life = 0.084 Days (at 7E11 mol/cm3)
 Half-Life = 2.015 Hrs
 Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6487
 Log Koc: 3.812 

 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 = 1.899 (BCF = 79.16)
 log Kow used: 4.47 (estimated)

 Volatilization from Water:
 Henry LC: 1.33E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6535 hours (272.3 days)
 Half-Life from Model Lake : 7.141E+004 hours (2976 days)

 Removal In Wastewater Treatment:
 Total removal: 54.44 percent
 Total biodegradation: 0.51 percent
 Total sludge adsorption: 53.93 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 0.0583 1.56 1000 
 Water 15.1 900 1000 
 Soil 74.3 1.8e+003 1000 
 Sediment 10.6 8.1e+003 0 
 Persistence Time: 1.21e+003 hr




 

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