Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-Chlorobenzyl)-2-({[(2R)-2-(2-furyl)-2-hydroxyethyl](methyl)amino}methyl)-4-oxo-7-propyl-4,7-dihydrofuro[2,3-b]pyridine-5-carboxamide
CCCN1C=C(C(=O)C2=C1OC(=C2)CN(C)C[C@H](C3=CC=CO3)O)C(=O)NCC4=CC=C(C=C4)Cl
InChI=1S/C26H28ClN3O5/c1-3-10-30-15-21(25(33)28-13-17-6-8-18(27)9-7-17)24(32)20-12-19(35-26(20)30)14-29(2)16-22(31)23-5-4-11-34-23/h4-9,11-12,15,22,31H,3,10,13-14,16H2,1-2H3,(H,28,33)/t22-/m1/s1
QXLVKFQRAODTIZ-JOCHJYFZSA-N
CSID:8393259, http://www.chemspider.com/Chemical-Structure.8393259.html (accessed 22:57, Jul 5, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.88 (Adapted Stein & Brown method) Melting Pt (deg C): 290.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-018 (Modified Grain method) Subcooled liquid VP: 1.18E-015 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): 0.3941 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 778.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Benzyl Alcohols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.228E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -21.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2932 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4658 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7006 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4275 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4426 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): 1.57E-013 Pa (1.18E-015 mm Hg) Log Koa (Koawin est ): 25.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+007 Octanol/air (Koa) model: 1.5E+013 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 = 242.7892 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 3.038E+004 Log Koc: 4.483 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 = 0.760 (BCF = 5.76) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 2.7E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.839E+020 hours (2.016E+019 days) Half-Life from Model Lake : 5.279E+021 hours (2.2E+020 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 7.42e-009 1.05 1000 Water 4.24 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.15 3.89e+004 0 Persistence Time: 7.96e+003 hr
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