[3,5-Bis(2-methyl-2-propanyl)phenyl](3-phenyl-1-azetidinyl)methanone
CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)N2CC(C2)c3ccccc3
InChI=1S/C24H31NO/c1-23(2,3)20-12-18(13-21(14-20)24(4,5)6)22(26)25-15-19(16-25)17-10-8-7-9-11-17/h7-14,19H,15-16H2,1-6H3
CJBZNVXUUCBNGO-UHFFFAOYSA-N
CSID:1038269, http://www.chemspider.com/Chemical-Structure.1038269.html (accessed 13:49, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.40 (Adapted Stein & Brown method) Melting Pt (deg C): 177.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 6.77E-007 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): 0.01557 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0069684 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.258E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -6.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6062 Biowin2 (Non-Linear Model) : 0.4174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8955 (months ) Biowin4 (Primary Survey Model) : 3.1784 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0321 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7443 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): 9.03E-005 Pa (6.77E-007 mm Hg) Log Koa (Koawin est ): 13.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0332 Octanol/air (Koa) model: 6.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.546 Mackay model : 0.727 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0783 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.571 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.838E+005 Log Koc: 5.584 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 = 4.352 (BCF = 2.247e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 3.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.258E+005 hours (1.357E+004 days) Half-Life from Model Lake : 3.554E+006 hours (1.481E+005 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.0155 9.14 1000 Water 1.6 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 55.9 1.3e+004 0 Persistence Time: 5.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight