1-(4-Fluorophenyl)-4-(3,4,6,7,8,12c-hexahydropyrazino[1',2':1,2]pyrido[4,3-b]indol-2(1H)-yl)-1-butanol
c1ccc2c(c1)c3c([nH]2)CCN4C3CN(CC4)CCCC(c5ccc(cc5)F)O
InChI=1S/C24H28FN3O/c25-18-9-7-17(8-10-18)23(29)6-3-12-27-14-15-28-13-11-21-24(22(28)16-27)19-4-1-2-5-20(19)26-21/h1-2,4-5,7-10,22-23,26,29H,3,6,11-16H2
GGLXFWQANMJCNR-UHFFFAOYSA-N
CSID:297973, http://www.chemspider.com/Chemical-Structure.297973.html (accessed 14:02, Mar 29, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.07 (Adapted Stein & Brown method) Melting Pt (deg C): 229.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-014 (Modified Grain method) Subcooled liquid VP: 1.46E-011 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): 117.5 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.076E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -16.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4469 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4981 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7784 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2320 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4020 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): 1.95E-009 Pa (1.46E-011 mm Hg) Log Koa (Koawin est ): 19.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+003 Octanol/air (Koa) model: 8.45E+006 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 = 363.0175 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.214 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 : 7.983E+005 Log Koc: 5.902 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 = 0.872 (BCF = 7.443) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 5.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.104E+015 hours (8.767E+013 days) Half-Life from Model Lake : 2.295E+016 hours (9.564E+014 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 1.13e-007 0.707 1000 Water 7.65 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 0.164 3.89e+004 0 Persistence Time: 6.14e+003 hr
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