Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,5R)-5-[(4-Chlorophenoxy)methyl]-3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine
CN1[C@@](C[C@@H](O1)COc2ccc(cc2)Cl)(Cn3ccnc3)c4ccc(cc4)Cl
InChI=1S/C21H21Cl2N3O2/c1-25-21(14-26-11-10-24-15-26,16-2-4-17(22)5-3-16)12-20(28-25)13-27-19-8-6-18(23)7-9-19/h2-11,15,20H,12-14H2,1H3/t20-,21+/m1/s1
HSQLKJGBDKERBC-RTWAWAEBSA-N
CSID:2338738, http://www.chemspider.com/Chemical-Structure.2338738.html (accessed 10:28, Apr 23, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.65 (Adapted Stein & Brown method) Melting Pt (deg C): 228.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-011 (Modified Grain method) Subcooled liquid VP: 3.83E-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): 0.1236 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19987 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.118E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -10.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1315 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5913 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0354 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2826 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): 5.11E-007 Pa (3.83E-009 mm Hg) Log Koa (Koawin est ): 15.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87 Octanol/air (Koa) model: 267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.5880 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.35E+005 Log Koc: 5.971 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 = 3.159 (BCF = 1442) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 2.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.206E+008 hours (2.169E+007 days) Half-Life from Model Lake : 5.68E+009 hours (2.367E+008 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.00108 2.13 1000 Water 2.98 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 14.8 3.89e+004 0 Persistence Time: 9.11e+003 hr
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