Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-4-(Diisopropylamino)-2-phenyl-2-(2-pyridinyl)butanamide
CC(C)N(CC[C@](c1ccccc1)(c2ccccn2)C(=O)N)C(C)C
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1
UVTNFZQICZKOEM-NRFANRHFSA-N
CSID:137633, http://www.chemspider.com/Chemical-Structure.137633.html (accessed 04:31, May 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) = 2.96 Log Kow (Exper. database match) = 2.58 Exper. Ref: Mannhold,R et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.67 (Adapted Stein & Brown method) Melting Pt (deg C): 202.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-008 (Modified Grain method) MP (exp database): 94.5-95 deg C Subcooled liquid VP: 1E-007 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): 44.88 log Kow used: 2.58 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1980.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.120E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (exp database) Log Kaw used: -13.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3804 Biowin2 (Non-Linear Model) : 0.0519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7357 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1081 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1488 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7385 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): 1.33E-005 Pa (1E-007 mm Hg) Log Koa (Koawin est ): 16.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.225 Octanol/air (Koa) model: 8.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.89 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.0285 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.788E+005 Log Koc: 5.763 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 = 1.287 (BCF = 19.35) log Kow used: 2.58 (expkow database) Volatilization from Water: Henry LC: 2.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.165E+012 hours (1.735E+011 days) Half-Life from Model Lake : 4.544E+013 hours (1.893E+012 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 1.23e-009 2.05 1000 Water 11 4.32e+003 1000 Soil 88.8 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 5.01e+003 hr
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