Try beta.chemspider
- 4 of 5 defined stereocentres
[(3S,4R)-4-(2,4-Difluorophenyl)-1-(2-methyl-2-propanyl)-3-pyrrolidinyl][(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl]methanone
O=C(N2C[C@H](C)C(O)(c1ccccc1)[C@H](C)C2)[C@H]4[C@H](c3ccc(F)cc3F)CN(C(C)(C)C)C4
InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28?/m0/s1
WHPJOAUPIZDJNX-YTEQHECZSA-N
CSID:9503849, http://www.chemspider.com/Chemical-Structure.9503849.html (accessed 01:37, May 10, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.93 (Adapted Stein & Brown method) Melting Pt (deg C): 228.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-013 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.08906 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.092E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -14.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2767 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5592 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7426 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3018 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8613 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 19.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 1.29E+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 = 153.3925 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 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 : 1.376E+006 Log Koc: 6.139 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 = 2.990 (BCF = 978.1) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.87E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.426E+013 hours (1.844E+012 days) Half-Life from Model Lake : 4.828E+014 hours (2.012E+013 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 3.69e-006 1.67 1000 Water 3.23 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 9.74 3.89e+004 0 Persistence Time: 9.01e+003 hr
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