Try beta.chemspider
- 1 of 1 defined stereocentres
N-(1-Cyclohexyl-4-nitro-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)-L-phenylalanine
c1ccc(cc1)C[C@@H](C(=O)O)NC2=C(CN(C2=O)C3CCCCC3)[N+](=O)[O-]
InChI=1S/C19H23N3O5/c23-18-17(20-15(19(24)25)11-13-7-3-1-4-8-13)16(22(26)27)12-21(18)14-9-5-2-6-10-14/h1,3-4,7-8,14-15,20H,2,5-6,9-12H2,(H,24,25)/t15-/m0/s1
DRIAKBPJKXZIJI-HNNXBMFYSA-N
CSID:163700, http://www.chemspider.com/Chemical-Structure.163700.html (accessed 12:25, Apr 26, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.80 (Adapted Stein & Brown method) Melting Pt (deg C): 320.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-014 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 0.4269 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 669.55 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 : 5.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.041E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -15.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1892 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6560 (weeks-months) Biowin4 (Primary Survey Model) : 3.8796 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0078 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5950 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): 1.27E-008 Pa (9.49E-011 mm Hg) Log Koa (Koawin est ): 15.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 237 Octanol/air (Koa) model: 2.31E+003 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 = 112.4573 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113750 E-17 cm3/molecule-sec Half-Life = 10.075 Days (at 7E11 mol/cm3) 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 : 1351 Log Koc: 3.131 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: 0.29 (estimated) Volatilization from Water: Henry LC: 5.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+014 hours (9.298E+012 days) Half-Life from Model Lake : 2.434E+015 hours (1.014E+014 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 1.7e-006 2.26 1000 Water 45.2 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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