Try beta.chemspider
- 1 of 2 defined stereocentres
(12aS)-2-[2-(4-Fluorophenyl)ethyl]-6-(2-methylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
Cc1ccccc1C2c3c(c4ccccc4[nH]3)C[C@@H]5N2C(=O)CN(C5=O)CCc6ccc(cc6)F
InChI=1S/C29H26FN3O2/c1-18-6-2-3-7-21(18)28-27-23(22-8-4-5-9-24(22)31-27)16-25-29(35)32(17-26(34)33(25)28)15-14-19-10-12-20(30)13-11-19/h2-13,25,28,31H,14-17H2,1H3/t25-,28?/m0/s1
HXYRRHXAYUSGMX-ALLRNTDFSA-N
CSID:17465948, http://www.chemspider.com/Chemical-Structure.17465948.html (accessed 22:20, Jun 15, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.50 (Adapted Stein & Brown method) Melting Pt (deg C): 300.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-016 (Modified Grain method) Subcooled liquid VP: 3.39E-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): 0.2426 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.202E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -13.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2993 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4260 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3077 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0817 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): 4.52E-011 Pa (3.39E-013 mm Hg) Log Koa (Koawin est ): 17.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E+004 Octanol/air (Koa) model: 2.06E+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 = 257.9023 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.861 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 : 3.528E+007 Log Koc: 7.548 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 = 2.616 (BCF = 412.6) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 5.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.128E+012 hours (8.865E+010 days) Half-Life from Model Lake : 2.321E+013 hours (9.671E+011 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.00358 0.995 1000 Water 4.58 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 4.37 3.89e+004 0 Persistence Time: 6.53e+003 hr
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