Try beta.chemspider
- 1 of 2 defined stereocentres
(12aS)-6-(3-Chlorophenyl)-2-(4-fluorobenzyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
c1ccc2c(c1)c3c([nH]2)C(N4[C@@H](C3)C(=O)N(CC4=O)Cc5ccc(cc5)F)c6cccc(c6)Cl
InChI=1S/C27H21ClFN3O2/c28-18-5-3-4-17(12-18)26-25-21(20-6-1-2-7-22(20)30-25)13-23-27(34)31(15-24(33)32(23)26)14-16-8-10-19(29)11-9-16/h1-12,23,26,30H,13-15H2/t23-,26?/m0/s1
OIUAOKMNIKBWRW-ZZHFZYNASA-N
CSID:17466229, http://www.chemspider.com/Chemical-Structure.17466229.html (accessed 04:40, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.99 (Adapted Stein & Brown method) Melting Pt (deg C): 298.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-016 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 0.4793 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.087935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.178E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -13.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0045 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3550 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4114 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0237 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): 5.96E-011 Pa (4.47E-013 mm Hg) Log Koa (Koawin est ): 17.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.03E+004 Octanol/air (Koa) model: 1.62E+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 = 252.8654 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs 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 : 1.874E+007 Log Koc: 7.273 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 = 2.312 (BCF = 205.2) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.235E+012 hours (1.764E+011 days) Half-Life from Model Lake : 4.62E+013 hours (1.925E+012 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00186 1.02 1000 Water 4.58 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 1.55 3.89e+004 0 Persistence Time: 7.04e+003 hr
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