Try beta.chemspider
3,3-Dimethyl-1-[4-(trifluoromethoxy)phenyl]-2-azetidinone
CC1(CN(C1=O)c2ccc(cc2)OC(F)(F)F)C
InChI=1S/C12H12F3NO2/c1-11(2)7-16(10(11)17)8-3-5-9(6-4-8)18-12(13,14)15/h3-6H,7H2,1-2H3
HGPURYJMVHLHKI-UHFFFAOYSA-N
CSID:1214071, http://www.chemspider.com/Chemical-Structure.1214071.html (accessed 23:27, Jul 6, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.46 (Adapted Stein & Brown method) Melting Pt (deg C): 111.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-005 (Modified Grain method) Subcooled liquid VP: 0.000449 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): 97.58 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 120.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.188E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -5.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2618 Biowin2 (Non-Linear Model) : 0.0421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7889 (months ) Biowin4 (Primary Survey Model) : 3.3284 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4360 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5489 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): 0.0599 Pa (0.000449 mm Hg) Log Koa (Koawin est ): 8.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01E-005 Octanol/air (Koa) model: 7.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00181 Mackay model : 0.00399 Octanol/air (Koa) model: 0.00561 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4917 E-12 cm3/molecule-sec Half-Life = 0.649 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0029 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 419.1 Log Koc: 2.622 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 = 1.404 (BCF = 25.33) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 4.58E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.058E+004 hours (857.7 days) Half-Life from Model Lake : 2.247E+005 hours (9362 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.156 15.6 1000 Water 14.5 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 1.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight