Try beta.chemspider
3-Methoxy-1-(4-methoxyphenyl)-4,4-bis(methylsulfonyl)-2-azetidinone
COc1ccc(cc1)N2C(=O)C(C2(S(=O)(=O)C)S(=O)(=O)C)OC
InChI=1S/C13H17NO7S2/c1-20-10-7-5-9(6-8-10)14-12(15)11(21-2)13(14,22(3,16)17)23(4,18)19/h5-8,11H,1-4H3
KEIHHOCKAITZMZ-UHFFFAOYSA-N
CSID:4417255, http://www.chemspider.com/Chemical-Structure.4417255.html (accessed 03:06, Jun 8, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.32 (Adapted Stein & Brown method) Melting Pt (deg C): 222.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-011 (Modified Grain method) Subcooled liquid VP: 7.89E-009 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): 137.8 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.106E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -13.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3853 Biowin2 (Non-Linear Model) : 0.0859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0630 (months ) Biowin4 (Primary Survey Model) : 3.4428 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0689 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8058 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): 1.05E-006 Pa (7.89E-009 mm Hg) Log Koa (Koawin est ): 15.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85 Octanol/air (Koa) model: 453 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.0867 E-12 cm3/molecule-sec Half-Life = 0.591 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.717 (BCF = 5.211) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 9.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.216E+012 hours (5.066E+010 days) Half-Life from Model Lake : 1.326E+013 hours (5.526E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.19e-006 14.2 1000 Water 26.8 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.75e+003 hr
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