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3-sec-Butyl-8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CCC(C)N1CN(C2(C1=O)CCN(CC2)CCCC3(OCCO3)c4ccc(cc4)F)c5ccccc5
InChI=1S/C29H38FN3O3/c1-3-23(2)32-22-33(26-8-5-4-6-9-26)28(27(32)34)15-18-31(19-16-28)17-7-14-29(35-20-21-36-29)24-10-12-25(30)13-11-24/h4-6,8-13,23H,3,7,14-22H2,1-2H3
HAFZPHBBIIOXNG-UHFFFAOYSA-N
CSID:337067, http://www.chemspider.com/Chemical-Structure.337067.html (accessed 09:59, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.81 (Adapted Stein & Brown method) Melting Pt (deg C): 254.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-013 (Modified Grain method) Subcooled liquid VP: 1.36E-010 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): 0.02099 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4333 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7135 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4541 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2900 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.7663 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): 1.81E-008 Pa (1.36E-010 mm Hg) Log Koa (Koawin est ): 17.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 165 Octanol/air (Koa) model: 1.25E+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 = 319.9610 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.069 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 : 8.457E+004 Log Koc: 4.927 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 = 3.412 (BCF = 2584) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.241E+011 hours (5.172E+009 days) Half-Life from Model Lake : 1.354E+012 hours (5.643E+010 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.00015 0.802 1000 Water 2.3 4.32e+003 1000 Soil 74.6 8.64e+003 1000 Sediment 23.1 3.89e+004 0 Persistence Time: 1.04e+004 hr
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