Try beta.chemspider
- 2 of 2 defined stereocentres
(1R)-1-(4-Fluorophenyl)-4-[4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl]butyl [(1R)-1-phenylethyl]carbamate
Fc1ccc(cc1)[C@H](OC(=O)N[C@@H](c2ccccc2)C)CCCN4CCN(c3ncc(F)cn3)CC4
InChI=1S/C27H31F2N5O2/c1-20(21-6-3-2-4-7-21)32-27(35)36-25(22-9-11-23(28)12-10-22)8-5-13-33-14-16-34(17-15-33)26-30-18-24(29)19-31-26/h2-4,6-7,9-12,18-20,25H,5,8,13-17H2,1H3,(H,32,35)/t20-,25-/m1/s1
ADAXSIUDHJJXOP-CJFMBICVSA-N
CSID:8588886, http://www.chemspider.com/Chemical-Structure.8588886.html (accessed 17:30, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.51 (Adapted Stein & Brown method) Melting Pt (deg C): 239.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-012 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 0.2245 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.304E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -13.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3113 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7558 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6421 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5607 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): 1.24E-007 Pa (9.33E-010 mm Hg) Log Koa (Koawin est ): 18.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.1 Octanol/air (Koa) model: 8.09E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.1544 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.806 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.527E+006 Log Koc: 6.403 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.839E-005 L/mol-sec Kb Half-Life at pH 8: 1194.516 years Kb Half-Life at pH 7: 1.195E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.393 (BCF = 2474) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.409E+011 hours (3.504E+010 days) Half-Life from Model Lake : 9.173E+012 hours (3.822E+011 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 3.07e-006 1.61 1000 Water 2.31 4.32e+003 1000 Soil 75.4 8.64e+003 1000 Sediment 22.3 3.89e+004 0 Persistence Time: 1.04e+004 hr
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