Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl (2R,3R)-3-({[3'-(aminomethyl)-4-biphenylyl]carbonyl}amino)-2-(3-carbamimidoylbenzyl)butanoate
C[C@H]([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN
InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
XFKVLKLCLYJKNF-MZNJEOGPSA-N
CSID:4593652, http://www.chemspider.com/Chemical-Structure.4593652.html (accessed 04:28, Apr 26, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.12 (Adapted Stein & Brown method) Melting Pt (deg C): 295.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-016 (Modified Grain method) Subcooled liquid VP: 6.41E-013 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): 1.723 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.161E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -20.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1221 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2214 (months ) Biowin4 (Primary Survey Model) : 3.5953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2617 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1478 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): 8.55E-011 Pa (6.41E-013 mm Hg) Log Koa (Koawin est ): 23.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.51E+004 Octanol/air (Koa) model: 2.22E+011 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 = 90.5924 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.417 Hrs 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 : 2.614E+006 Log Koc: 6.417 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.899 (BCF = 79.27) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 6.49E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.932E+019 hours (8.049E+017 days) Half-Life from Model Lake : 2.107E+020 hours (8.781E+018 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 9.67e-010 2.83 1000 Water 9.44 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.601 1.3e+004 0 Persistence Time: 2.8e+003 hr
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