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- 1 of 1 defined stereocentres
2-Phenyl-N-{[(3S)-1-{2-[5-(4H-1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl}-3-pyrrolidinyl]methyl}-2-propanamine
CC(C)(C1=CC=CC=C1)NC[C@@H]2CCN(C2)CCC3=CNC4=C3C=C(C=C4)N5C=NN=C5
InChI=1S/C26H32N6/c1-26(2,22-6-4-3-5-7-22)28-15-20-10-12-31(17-20)13-11-21-16-27-25-9-8-23(14-24(21)25)32-18-29-30-19-32/h3-9,14,16,18-20,27-28H,10-13,15,17H2,1-2H3/t20-/m0/s1
RKAKHLWCVBGMID-FQEVSTJZSA-N
CSID:8678070, http://www.chemspider.com/Chemical-Structure.8678070.html (accessed 04:31, Jun 6, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.01 (Adapted Stein & Brown method) Melting Pt (deg C): 254.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-013 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 11.45 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.073E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -18.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4909 Biowin2 (Non-Linear Model) : 0.0283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7567 (months ) Biowin4 (Primary Survey Model) : 2.7676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3408 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7768 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): 1.79E-008 Pa (1.34E-010 mm Hg) Log Koa (Koawin est ): 21.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 168 Octanol/air (Koa) model: 1.76E+009 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 = 373.1375 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.639 Min 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 : 1.94E+008 Log Koc: 8.288 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 = 2.237 (BCF = 172.4) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 2.2E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.509E+016 hours (2.296E+015 days) Half-Life from Model Lake : 6.01E+017 hours (2.504E+016 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 1.19e-009 0.688 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
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