Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl (4-{[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)carbamate
CCOC(=O)Nc1ccc(cc1)OC[C@H]2CO[C@@](O2)(CCc3ccc(cc3)Cl)Cn4ccnc4
InChI=1S/C25H28ClN3O5/c1-2-31-24(30)28-21-7-9-22(10-8-21)32-15-23-16-33-25(34-23,17-29-14-13-27-18-29)12-11-19-3-5-20(26)6-4-19/h3-10,13-14,18,23H,2,11-12,15-17H2,1H3,(H,28,30)/t23-,25+/m0/s1
IYUDMVFWAXEVJA-UKILVPOCSA-N
CSID:169109, http://www.chemspider.com/Chemical-Structure.169109.html (accessed 21:15, Apr 24, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.40 (Adapted Stein & Brown method) Melting Pt (deg C): 264.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-014 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 0.009923 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.083E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -14.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2788 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5095 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0106 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2402 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4646 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): 5.25E-009 Pa (3.94E-011 mm Hg) Log Koa (Koawin est ): 20.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 571 Octanol/air (Koa) model: 3.52E+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 = 110.6109 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.160 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 : 2989 Log Koc: 3.475 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.539E-004 L/mol-sec Kb Half-Life at pH 8: 142.689 years Kb Half-Life at pH 7: 1426.895 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.761 (BCF = 5773) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 1.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+013 hours (5.122E+011 days) Half-Life from Model Lake : 1.341E+014 hours (5.587E+012 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 4.81e-006 2.32 1000 Water 1.48 4.32e+003 1000 Soil 64.4 8.64e+003 1000 Sediment 34.2 3.89e+004 0 Persistence Time: 1.22e+004 hr
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