Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3-[(4-Carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)-1-piperidinyl]-4-oxobutanoic acid
C1CN(CCC1OCC(=O)O)C(=O)[C@H](CC(=O)O)NC(=O)C2=CC=C(C=C2)C(=N)N
InChI=1S/C19H24N4O7/c20-17(21)11-1-3-12(4-2-11)18(28)22-14(9-15(24)25)19(29)23-7-5-13(6-8-23)30-10-16(26)27/h1-4,13-14H,5-10H2,(H3,20,21)(H,22,28)(H,24,25)(H,26,27)/t14-/m0/s1
QMKHTVCKBRJDKI-AWEZNQCLSA-N
CSID:8246280, http://www.chemspider.com/Chemical-Structure.8246280.html (accessed 05:28, Apr 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) = -2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.76 (Adapted Stein & Brown method) Melting Pt (deg C): 308.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-017 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 1.514e+004 log Kow used: -2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.824E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.50 (KowWin est) Log Kaw used: -25.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7657 Biowin2 (Non-Linear Model) : 0.5691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8822 (weeks ) Biowin4 (Primary Survey Model) : 4.4134 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2508 Biowin6 (MITI Non-Linear Model): 0.0261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1196 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): 1.56E-011 Pa (1.17E-013 mm Hg) Log Koa (Koawin est ): 22.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+005 Octanol/air (Koa) model: 7.87E+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 = 90.9486 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.411 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 : 429.6 Log Koc: 2.633 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 = 0.500 (BCF = 3.162) log Kow used: -2.50 (estimated) Volatilization from Water: Henry LC: 2.41E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.981E+023 hours (2.076E+022 days) Half-Life from Model Lake : 5.434E+024 hours (2.264E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.03e-012 2.82 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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