Try beta.chemspider
3-(3,4-Dichlorobenzyl)-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
COc1ccc(cc1)C2C(N(C(=O)O2)Cc3ccc(c(c3)Cl)Cl)(c4ccc(cc4)OC)O
InChI=1S/C24H21Cl2NO5/c1-30-18-8-4-16(5-9-18)22-24(29,17-6-10-19(31-2)11-7-17)27(23(28)32-22)14-15-3-12-20(25)21(26)13-15/h3-13,22,29H,14H2,1-2H3
AQEWJKACGWHKSF-UHFFFAOYSA-N
CSID:4100897, http://www.chemspider.com/Chemical-Structure.4100897.html (accessed 01:27, May 2, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.29 (Adapted Stein & Brown method) Melting Pt (deg C): 258.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-016 (Modified Grain method) Subcooled liquid VP: 1.79E-013 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): 0.009892 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0095009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.218E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -14.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3163 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3627 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2463 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1298 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): 2.39E-011 Pa (1.79E-013 mm Hg) Log Koa (Koawin est ): 20.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+005 Octanol/air (Koa) model: 7.35E+007 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 = 86.8211 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.478 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 : 5.154E+004 Log Koc: 4.712 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 = 3.829 (BCF = 6752) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 6.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.057E+013 hours (8.57E+011 days) Half-Life from Model Lake : 2.244E+014 hours (9.349E+012 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.000564 2.96 1000 Water 1.36 4.32e+003 1000 Soil 62.2 8.64e+003 1000 Sediment 36.4 3.89e+004 0 Persistence Time: 1.24e+004 hr
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