Try beta.chemspider
8-[4,4-Bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)
QOYHHIBFXOOADH-UHFFFAOYSA-N
CSID:3279, http://www.chemspider.com/Chemical-Structure.3279.html (accessed 22:20, Apr 25, 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) = 5.59 Log Kow (Exper. database match) = 5.86 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.86 (Adapted Stein & Brown method) Melting Pt (deg C): 262.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 0.01015 log Kow used: 5.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 10 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.80788 mg/L Wat Sol (Exper. database match) = 10.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.522E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (exp database) Log Kaw used: -10.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3004 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5055 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6009 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2994 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8416 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): 6.51E-009 Pa (4.88E-011 mm Hg) Log Koa (Koawin est ): 16.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 461 Octanol/air (Koa) model: 6.84E+003 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 = 292.9508 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.288 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 : 2.264E+007 Log Koc: 7.355 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 = 3.812 (BCF = 6489) log Kow used: 5.86 (expkow database) Volatilization from Water: Henry LC: 6.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.008E+009 hours (8.365E+007 days) Half-Life from Model Lake : 2.19E+010 hours (9.125E+008 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.00391 0.876 1000 Water 1.76 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 45.7 3.89e+004 0 Persistence Time: 8.99e+003 hr
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