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- Double-bond stereo
- 2 of 2 defined stereocentres
N-[(2E)-3-(2-Furyl)-2-propenoyl]-L-alanyl-N~5~-(diaminomethylene)-L-ornithine
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)/C=C/c1ccco1
InChI=1S/C16H23N5O5/c1-10(20-13(22)7-6-11-4-3-9-26-11)14(23)21-12(15(24)25)5-2-8-19-16(17)18/h3-4,6-7,9-10,12H,2,5,8H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H4,17,18,19)/b7-6+/t10-,12-/m0/s1
KVMXOYCJJRUPKZ-RIVSHMCHSA-N
CSID:4947982, http://www.chemspider.com/Chemical-Structure.4947982.html (accessed 13:32, Apr 25, 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) = -0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.64 (Adapted Stein & Brown method) Melting Pt (deg C): 275.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-014 (Modified Grain method) Subcooled liquid VP: 9.67E-012 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): 788.2 log Kow used: -0.59 (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: Aliphatic Amines-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.037E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.59 (KowWin est) Log Kaw used: -22.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0666 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6479 (weeks-months) Biowin4 (Primary Survey Model) : 4.1170 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1439 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8795 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): 1.29E-009 Pa (9.67E-012 mm Hg) Log Koa (Koawin est ): 21.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+003 Octanol/air (Koa) model: 7.87E+008 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 = 129.1447 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.8047 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.994 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.974 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 : 1941 Log Koc: 3.288 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: -0.59 (estimated) Volatilization from Water: Henry LC: 1.96E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.71E+020 hours (2.379E+019 days) Half-Life from Model Lake : 6.229E+021 hours (2.595E+020 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 4.89e-012 1.85 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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