- 1 of 1 defined stereocentres
Methyl N-acryloyl-N-2-furyl-L-tryptophanate
COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N(c3ccco3)C(=O)C=C
InChI=1S/C19H18N2O4/c1-3-17(22)21(18-9-6-10-25-18)16(19(23)24-2)11-13-12-20-15-8-5-4-7-14(13)15/h3-10,12,16,20H,1,11H2,2H3/t16-/m0/s1
KVJVMCNDKLPWJO-INIZCTEOSA-N
CSID:134367, http://www.chemspider.com/Chemical-Structure.134367.html (accessed 03:33, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.55 (Adapted Stein & Brown method) Melting Pt (deg C): 207.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-010 (Modified Grain method) Subcooled liquid VP: 5.34E-008 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): 67.69 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.111E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -11.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0255 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4626 (weeks-months) Biowin4 (Primary Survey Model) : 3.7254 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1542 Biowin6 (MITI Non-Linear Model): 0.0444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9112 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): 7.12E-006 Pa (5.34E-008 mm Hg) Log Koa (Koawin est ): 14.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 25.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 413.6043 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.620 Min 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): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.157E+004 Log Koc: 4.063 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.132 (BCF = 13.54) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 5.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.934E+010 hours (8.056E+008 days) Half-Life from Model Lake : 2.109E+011 hours (8.789E+009 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 1.12e-005 0.618 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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