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- 1 of 1 defined stereocentres
N~6~-Acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide
O=C(NCCCC[C@H](N)C(=O)Nc2ccc\1c(OC(=O)/C=C/1C)c2)C
InChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(19)5-3-4-8-20-12(2)22/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1
CDFJPCDMYIJWOC-HNNXBMFYSA-N
CSID:8266799, http://www.chemspider.com/Chemical-Structure.8266799.html (accessed 05:39, Apr 24, 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) = -0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.40 (Adapted Stein & Brown method) Melting Pt (deg C): 265.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-014 (Modified Grain method) Subcooled liquid VP: 3.29E-011 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): 1248 log Kow used: -0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5702e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.757E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.69 (KowWin est) Log Kaw used: -13.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3314 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4921 (weeks-months) Biowin4 (Primary Survey Model) : 4.0325 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4874 Biowin6 (MITI Non-Linear Model): 0.1492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4657 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): 4.39E-009 Pa (3.29E-011 mm Hg) Log Koa (Koawin est ): 12.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 684 Octanol/air (Koa) model: 1.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.5224 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 Hrs 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 : 2572 Log Koc: 3.410 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: -0.69 (estimated) Volatilization from Water: Henry LC: 9.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204E+012 hours (5.015E+010 days) Half-Life from Model Lake : 1.313E+013 hours (5.471E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000623 0.983 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 969 hr
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