Try beta.chemspider
- 2 of 2 defined stereocentres
1-(4-Fluorophenyl)-4-[(6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone
CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCC(=O)c5ccc(cc5)F
InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1
HOIIHACBCFLJET-SFTDATJTSA-N
CSID:19328801, http://www.chemspider.com/Chemical-Structure.19328801.html (accessed 13:54, May 11, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.92 (Adapted Stein & Brown method) Melting Pt (deg C): 203.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-009 (Modified Grain method) Subcooled liquid VP: 8.31E-008 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): 7.552 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.336E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -11.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8041 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0609 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3387 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2704 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0920 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): 1.11E-005 Pa (8.31E-008 mm Hg) Log Koa (Koawin est ): 16.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.271 Octanol/air (Koa) model: 3.72E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.7877 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.207 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.714E+005 Log Koc: 5.234 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 = 1.757 (BCF = 57.09) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.771E+010 hours (1.571E+009 days) Half-Life from Model Lake : 4.114E+011 hours (1.714E+010 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 7.73e-007 0.74 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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