Try beta.chemspider
3-(4-Chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-2-azetidinone
Cc1ccc(cc1C)N2C(C(C2=O)Oc3ccc(cc3C)Cl)c4ccc(c(c4)OC)OC
InChI=1S/C26H26ClNO4/c1-15-6-9-20(13-16(15)2)28-24(18-7-10-22(30-4)23(14-18)31-5)25(26(28)29)32-21-11-8-19(27)12-17(21)3/h6-14,24-25H,1-5H3
VQIPYJFQSMXXMS-UHFFFAOYSA-N
CSID:3241739, http://www.chemspider.com/Chemical-Structure.3241739.html (accessed 11:59, Jul 12, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.68 (Adapted Stein & Brown method) Melting Pt (deg C): 247.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-012 (Modified Grain method) Subcooled liquid VP: 3.57E-010 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): 0.02648 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.122E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -10.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1199 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5407 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2879 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6608 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): 4.76E-008 Pa (3.57E-010 mm Hg) Log Koa (Koawin est ): 16.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 63 Octanol/air (Koa) model: 4.43E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3725 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.991E+005 Log Koc: 5.778 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 = 3.572 (BCF = 3731) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 4.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.588E+009 hours (1.078E+008 days) Half-Life from Model Lake : 2.823E+010 hours (1.176E+009 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.00203 2.44 1000 Water 1.98 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 30 3.89e+004 0 Persistence Time: 1.05e+004 hr
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