2,6-DIBENZYLIDENECYCLOHEXANONE C20H18O structure – Flashcards

Flashcard maker : Robert Carter

Molecular Formula C20H18O
Average mass 274.356 Da
Density 1.1±0.1 g/cm3
Boiling Point 469.3±45.0 °C at 760 mmHg
Flash Point 207.5±23.7 °C
Molar Refractivity 89.1±0.3 cm3
Polarizability 35.3±0.5 10-24cm3
Surface Tension 52.3±3.0 dyne/cm
Molar Volume 238.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 207.5±23.7 °C
Index of Refraction: 1.670
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2207.12
ACD/KOC (pH 5.5): 8612.07
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2207.12
ACD/KOC (pH 7.4): 8612.07
Polar Surface Area: 17 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 238.5±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) = 5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 407.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.51E-007 (Modified Grain method)
 MP (exp database): 117.5 deg C
 Subcooled liquid VP: 5.36E-006 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): 0.3503
 log Kow used: 5.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.08099 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 : 3.97E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.709E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.49 (KowWin est)
 Log Kaw used: -5.790 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.280
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8799
 Biowin2 (Non-Linear Model) : 0.9053
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6144 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4395 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1674
 Biowin6 (MITI Non-Linear Model): 0.0696
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5808
 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): 0.000715 Pa (5.36E-006 mm Hg)
 Log Koa (Koawin est ): 11.280
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0042 
 Octanol/air (Koa) model: 0.0468 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.132 
 Mackay model : 0.251 
 Octanol/air (Koa) model: 0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 68.2070 E-12 cm3/molecule-sec
 Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.882 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec
 Half-Life = 0.042 Days (at 7E11 mol/cm3)
 Half-Life = 1.007 Hrs
 Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.354E+004
 Log Koc: 4.866 

 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 = 3.531 (BCF = 3396)
 log Kow used: 5.49 (estimated)

 Volatilization from Water:
 Henry LC: 3.97E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.443E+004 hours (1018 days)
 Half-Life from Model Lake : 2.666E+005 hours (1.111E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 88.15 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 87.41 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 0.0184 0.795 1000 
 Water 7.19 900 1000 
 Soil 47.7 1.8e+003 1000 
 Sediment 45.1 8.1e+003 0 
 Persistence Time: 1.92e+003 hr


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