Try beta.chemspider
- 1 of 2 defined stereocentres
(12aS)-2-(3-Butoxypropyl)-6-(2-phenylethyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc3c4ccccc4[nH]c3C2CCc5ccccc5
InChI=1S/C29H35N3O3/c1-2-3-17-35-18-9-16-31-20-27(33)32-25(15-14-21-10-5-4-6-11-21)28-23(19-26(32)29(31)34)22-12-7-8-13-24(22)30-28/h4-8,10-13,25-26,30H,2-3,9,14-20H2,1H3/t25?,26-/m0/s1
ZEFAXXHMHQYPCU-AMVUTOCUSA-N
CSID:17466719, http://www.chemspider.com/Chemical-Structure.17466719.html (accessed 02:35, Apr 27, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.70 (Adapted Stein & Brown method) Melting Pt (deg C): 300.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-016 (Modified Grain method) Subcooled liquid VP: 3.35E-013 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): 0.3807 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.567E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -13.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9409 Biowin2 (Non-Linear Model) : 0.9541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2061 (months ) Biowin4 (Primary Survey Model) : 3.7024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1108 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7040 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): 4.47E-011 Pa (3.35E-013 mm Hg) Log Koa (Koawin est ): 17.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.72E+004 Octanol/air (Koa) model: 1.75E+005 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 = 280.1262 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.492 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.338E+006 Log Koc: 6.369 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 = 1.404 (BCF = 25.37) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 3.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.472E+012 hours (1.447E+011 days) Half-Life from Model Lake : 3.787E+013 hours (1.578E+012 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00725 0.916 1000 Water 9.83 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 3.17 1.3e+004 0 Persistence Time: 2.42e+003 hr
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