Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(2S,4aR,8aS)-2-{2-[(3,4-Dimethylphenyl)amino]-2-oxoethyl}-3-oxodecahydroquinoxalin-1-ium
Cc1ccc(cc1C)NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@@H]3[NH2+]2
InChI=1S/C18H25N3O2/c1-11-7-8-13(9-12(11)2)19-17(22)10-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-9,14-16,20H,3-6,10H2,1-2H3,(H,19,22)(H,21,23)/p+1/t14-,15+,16-/m0/s1
AZUKBAFZWXWJFJ-XHSDSOJGSA-O
CSID:10064427, http://www.chemspider.com/Chemical-Structure.10064427.html (accessed 18:32, May 21, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.31 (Adapted Stein & Brown method) Melting Pt (deg C): 241.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-012 (Modified Grain method) Subcooled liquid VP: 7.45E-010 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): 333 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.250E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -12.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2809 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2685 (weeks-months) Biowin4 (Primary Survey Model) : 3.7097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3335 Biowin6 (MITI Non-Linear Model): 0.0419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4879 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): 9.93E-008 Pa (7.45E-010 mm Hg) Log Koa (Koawin est ): 13.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.2 Octanol/air (Koa) model: 22.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.9940 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.9 Log Koc: 2.318 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 = 0.631 (BCF = 4.276) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.271E+010 hours (3.03E+009 days) Half-Life from Model Lake : 7.933E+011 hours (3.305E+010 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00029 1.23 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.28e+003 hr
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