- 2 of 2 defined stereocentres
N-({(2S)-1-[(3R)-3-Amino-4-(2-fluorophenyl)butanoyl]-2-pyrrolidinyl}methyl)benzamide
c1ccc(cc1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3ccccc3F)N
InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
ANQHSFFUNMTTRS-MOPGFXCFSA-N
CSID:4591871, http://www.chemspider.com/Chemical-Structure.4591871.html (accessed 02:10, Apr 19, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.79 (Adapted Stein & Brown method) Melting Pt (deg C): 241.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-012 (Modified Grain method) Subcooled liquid VP: 6.82E-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): 42.29 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 502.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.651E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -14.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5119 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8080 (months ) Biowin4 (Primary Survey Model) : 3.6984 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0133 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3193 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): 9.09E-008 Pa (6.82E-010 mm Hg) Log Koa (Koawin est ): 16.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33 Octanol/air (Koa) model: 1.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.0459 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.844 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.069E+005 Log Koc: 5.316 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 = 1.069 (BCF = 11.72) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 9.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+013 hours (4.806E+011 days) Half-Life from Model Lake : 1.258E+014 hours (5.243E+012 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 1.3e-006 1.69 1000 Water 17.5 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.19e+003 hr
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