Try beta.chemspider
- 1 of 1 defined stereocentres
3-({(6S)-6-[3-(3-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}methyl)benzonitrile
c1cc(cc(c1)C#N)CN2Cc3c([nH]cn3)C[C@H]2c4nc(no4)c5ccc(c(c5)Cl)F
InChI=1S/C22H16ClFN6O/c23-16-7-15(4-5-17(16)24)21-28-22(31-29-21)20-8-18-19(27-12-26-18)11-30(20)10-14-3-1-2-13(6-14)9-25/h1-7,12,20H,8,10-11H2,(H,26,27)/t20-/m0/s1
YRBQNQLYPFHTMH-FQEVSTJZSA-N
CSID:21382343, http://www.chemspider.com/Chemical-Structure.21382343.html (accessed 15:39, Jun 14, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.84 (Adapted Stein & Brown method) Melting Pt (deg C): 280.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-015 (Modified Grain method) Subcooled liquid VP: 4.61E-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): 22.32 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.761E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -15.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2955 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2126 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6467 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6823 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5079 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): 6.15E-010 Pa (4.61E-012 mm Hg) Log Koa (Koawin est ): 18.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88E+003 Octanol/air (Koa) model: 4.35E+005 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 = 165.5860 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 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 : 4.249E+005 Log Koc: 5.628 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 = 1.701 (BCF = 50.23) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.708E+013 hours (2.795E+012 days) Half-Life from Model Lake : 7.318E+014 hours (3.049E+013 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 1.41e-005 1.55 1000 Water 6.15 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 6.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight