- 1 of 1 defined stereocentres
N-{5-[(2R)-2-Methoxy-2-phenylacetyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methyl-1-piperazinyl)benzamide
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC
InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
XKFTZKGMDDZMJI-HSZRJFAPSA-N
CSID:9617754, http://www.chemspider.com/Chemical-Structure.9617754.html (accessed 10:43, Mar 29, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.31 (Adapted Stein & Brown method) Melting Pt (deg C): 314.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-017 (Modified Grain method) Subcooled liquid VP: 5.73E-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): 130.1 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3018.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -21.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3121 Biowin2 (Non-Linear Model) : 0.0118 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5458 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5821 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9681 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): 7.64E-012 Pa (5.73E-014 mm Hg) Log Koa (Koawin est ): 22.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+005 Octanol/air (Koa) model: 5.7E+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 = 313.8316 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.539 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 : 6182 Log Koc: 3.791 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 = 0.114 (BCF = 1.301) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+020 hours (4.392E+018 days) Half-Life from Model Lake : 1.15E+021 hours (4.791E+019 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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-009 0.818 1000 Water 46.3 4.32e+003 1000 Soil 53.6 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.72e+003 hr
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