Try beta.chemspider
- 1 of 1 defined stereocentres
N-{(3R)-1-[(6-Fluoro-2-naphthyl)methyl]-3-pyrrolidinyl}-2-{1-[(6-methyl-3-pyridazinyl)carbonyl]-4-piperidinylidene}acetamide
Cc1ccc(nn1)C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(C3)Cc4ccc5cc(ccc5c4)F)CC2
InChI=1S/C28H30FN5O2/c1-19-2-7-26(32-31-19)28(36)34-12-8-20(9-13-34)15-27(35)30-25-10-11-33(18-25)17-21-3-4-23-16-24(29)6-5-22(23)14-21/h2-7,14-16,25H,8-13,17-18H2,1H3,(H,30,35)/t25-/m1/s1
OIXSYJAHIPQFMO-RUZDIDTESA-N
CSID:17614344, http://www.chemspider.com/Chemical-Structure.17614344.html (accessed 15:20, May 21, 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): 729.17 (Adapted Stein & Brown method) Melting Pt (deg C): 319.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-017 (Modified Grain method) Subcooled liquid VP: 2.75E-014 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): 1.874 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 472.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.519E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -18.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0249 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2767 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2121 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3444 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3912 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): 3.67E-012 Pa (2.75E-014 mm Hg) Log Koa (Koawin est ): 21.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+005 Octanol/air (Koa) model: 8.89E+008 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 = 184.7213 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.467E+006 Log Koc: 6.166 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 = 1.700 (BCF = 50.1) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 8.91E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+017 hours (6.046E+015 days) Half-Life from Model Lake : 1.583E+018 hours (6.595E+016 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 1.48e-006 1.01 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
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