Try beta.chemspider
- 1 of 1 defined stereocentres
(5S)-5-Methyl-5-[({4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-1-piperidinyl}sulfonyl)methyl]-2,4-imidazolidinedione
O=S(=O)(N2CCC(Oc1ccc(OC(F)(F)C(F)F)cc1)CC2)C[C@@]3(C(=O)NC(=O)N3)C
InChI=1S/C18H21F4N3O6S/c1-17(15(26)23-16(27)24-17)10-32(28,29)25-8-6-12(7-9-25)30-11-2-4-13(5-3-11)31-18(21,22)14(19)20/h2-5,12,14H,6-10H2,1H3,(H2,23,24,26,27)/t17-/m1/s1
SBVAXUGOISPYPX-QGZVFWFLSA-N
CSID:9816304, http://www.chemspider.com/Chemical-Structure.9816304.html (accessed 09:56, Apr 26, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.09 (Adapted Stein & Brown method) Melting Pt (deg C): 279.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-015 (Modified Grain method) Subcooled liquid VP: 5.45E-012 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): 1.75 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.064E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -13.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4134 Biowin2 (Non-Linear Model) : 0.0570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5904 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0075 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5181 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): 7.27E-010 Pa (5.45E-012 mm Hg) Log Koa (Koawin est ): 16.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E+003 Octanol/air (Koa) model: 4.33E+003 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 = 89.6420 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 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 : 1.597E+004 Log Koc: 4.203 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 = 1.751 (BCF = 56.31) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 2.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.13E+011 hours (2.554E+010 days) Half-Life from Model Lake : 6.687E+012 hours (2.786E+011 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.00128 2.86 1000 Water 5.97 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.269 3.89e+004 0 Persistence Time: 6.77e+003 hr
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