- Double-bond stereo
- 3 of 3 defined stereocentres
N-[(2E)-3-(2-Furyl)-2-propenoyl]-L-leucylglycyl-L-prolyl-L-alanine
C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)/C=C/c2ccco2
InChI=1S/C23H32N4O7/c1-14(2)12-17(26-19(28)9-8-16-6-5-11-34-16)21(30)24-13-20(29)27-10-4-7-18(27)22(31)25-15(3)23(32)33/h5-6,8-9,11,14-15,17-18H,4,7,10,12-13H2,1-3H3,(H,24,30)(H,25,31)(H,26,28)(H,32,33)/b9-8+/t15-,17-,18-/m0/s1
ZLFQNOJSYZSINX-PVJKAEHXSA-N
CSID:4943916, http://www.chemspider.com/Chemical-Structure.4943916.html (accessed 20:29, Jun 1, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 787.71 (Adapted Stein & Brown method) Melting Pt (deg C): 347.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-019 (Modified Grain method) Subcooled liquid VP: 7.08E-016 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): 472.2 log Kow used: 0.39 (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: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.992E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -22.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4340 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2939 (weeks-months) Biowin4 (Primary Survey Model) : 4.3675 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0388 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6869 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): 9.44E-014 Pa (7.08E-016 mm Hg) Log Koa (Koawin est ): 23.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E+007 Octanol/air (Koa) model: 5.22E+010 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 = 124.8622 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 127.5222 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.028 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.506E+005 Log Koc: 5.178 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: 0.39 (estimated) Volatilization from Water: Henry LC: 2.82E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.532E+021 hours (1.888E+020 days) Half-Life from Model Lake : 4.944E+022 hours (2.06E+021 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.52e-008 1.91 1000 Water 44.8 900 1000 Soil 55.1 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 994 hr
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