Try beta.chemspider
4-(1,3-Benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-2-azetidinone
COc1ccc(cc1)OC2C(N(C2=O)CCc3ccc(c(c3)OC)OC)c4ccc5c(c4)OCO5
InChI=1S/C27H27NO7/c1-30-19-6-8-20(9-7-19)35-26-25(18-5-11-22-24(15-18)34-16-33-22)28(27(26)29)13-12-17-4-10-21(31-2)23(14-17)32-3/h4-11,14-15,25-26H,12-13,16H2,1-3H3
LDWPLYUHCYRMSJ-UHFFFAOYSA-N
CSID:2223075, http://www.chemspider.com/Chemical-Structure.2223075.html (accessed 19:03, May 21, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.04 (Adapted Stein & Brown method) Melting Pt (deg C): 263.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-013 (Modified Grain method) Subcooled liquid VP: 4.28E-011 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): 3.998 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.634E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -14.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6180 Biowin2 (Non-Linear Model) : 0.8363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7650 (months ) Biowin4 (Primary Survey Model) : 3.5847 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3177 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7984 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): 5.71E-009 Pa (4.28E-011 mm Hg) Log Koa (Koawin est ): 16.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 526 Octanol/air (Koa) model: 1.6E+004 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 = 373.6880 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.608 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 4.236E+004 Log Koc: 4.627 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 = 1.461 (BCF = 28.91) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.265E+012 hours (2.194E+011 days) Half-Life from Model Lake : 5.744E+013 hours (2.393E+012 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 4.84e-005 0.554 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.192 1.3e+004 0 Persistence Time: 2.58e+003 hr
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