Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,4R,5R)-N-(3-Amino-3-oxopropyl)-4,5-dihydroxy-3-[(N-methyl-L-valyl)amino]-1-cyclohexene-1-carboxamide
CC(C)[C@@H](C(=O)N[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)NCCC(=O)N)NC
InChI=1S/C16H28N4O5/c1-8(2)13(18-3)16(25)20-10-6-9(7-11(21)14(10)23)15(24)19-5-4-12(17)22/h6,8,10-11,13-14,18,21,23H,4-5,7H2,1-3H3,(H2,17,22)(H,19,24)(H,20,25)/t10-,11-,13+,14-/m1/s1
JRFUGKHVUFYXSL-MHDGFBEUSA-N
CSID:10040049, http://www.chemspider.com/Chemical-Structure.10040049.html (accessed 09:12, Jun 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) = -3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.40 (Adapted Stein & Brown method) Melting Pt (deg C): 290.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-019 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 3.084e+005 log Kow used: -3.57 (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 Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.923E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.57 (KowWin est) Log Kaw used: -23.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6796 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5933 (weeks-months) Biowin4 (Primary Survey Model) : 4.2520 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4492 Biowin6 (MITI Non-Linear Model): 0.0580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0183 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): 3.04E-014 Pa (2.28E-016 mm Hg) Log Koa (Koawin est ): 20.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E+007 Octanol/air (Koa) model: 4.36E+007 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 = 179.7778 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 46.67 Log Koc: 1.669 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: -3.57 (estimated) Volatilization from Water: Henry LC: 3.71E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.979E+022 hours (1.241E+021 days) Half-Life from Model Lake : 3.25E+023 hours (1.354E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.31e-009 1.03 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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