Try beta.chemspider
- 2 of 4 defined stereocentres
(2S,3S)-3-Amino-4-(3,3-difluoro-1-pyrrolidinyl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butanamide
FC4(F)CCN(C(=O)[C@@H](N)[C@@H](C(=O)N(C)C)C3CCC(c1cn2ncnc2cc1)CC3)C4
InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14?,15?,18-,19-/m0/s1
JNAZOMVWUGPITI-BURPLHJFSA-N
CSID:9728943, http://www.chemspider.com/Chemical-Structure.9728943.html (accessed 13:26, May 5, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.80 (Adapted Stein & Brown method) Melting Pt (deg C): 243.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-012 (Modified Grain method) Subcooled liquid VP: 5.37E-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): 86.6 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3158.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.561E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -17.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9789 Biowin2 (Non-Linear Model) : 0.8793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8371 (months ) Biowin4 (Primary Survey Model) : 3.4328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1602 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2112 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): 7.16E-008 Pa (5.37E-010 mm Hg) Log Koa (Koawin est ): 18.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.9 Octanol/air (Koa) model: 9.95E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.3458 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.486 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 : 2.757E+006 Log Koc: 6.441 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 = 0.423 (BCF = 2.646) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.74E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.126E+015 hours (2.969E+014 days) Half-Life from Model Lake : 7.774E+016 hours (3.239E+015 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.35e-009 2.97 1000 Water 35.5 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.47e+003 hr
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