1-(4-Fluorophenyl)-4-(4-hydroxy-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-8-yl)-1-butanone
c1ccc(cc1)N2CN=C(C23CCN(CC3)CCCC(=O)c4ccc(cc4)F)O
InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
DKGZKTPJOSAWFA-UHFFFAOYSA-N
CSID:5075, http://www.chemspider.com/Chemical-Structure.5075.html (accessed 18:31, Mar 28, 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) = 2.92 Log Kow (Exper. database match) = 3.03 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.04 (Adapted Stein & Brown method) Melting Pt (deg C): 238.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-011 (Modified Grain method) MP (exp database): 190-93.6 deg C Subcooled liquid VP: 1.08E-009 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): 8.441 log Kow used: 3.03 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4331.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.245E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (exp database) Log Kaw used: -12.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5001 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1419 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7493 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0161 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7704 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): 1.44E-007 Pa (1.08E-009 mm Hg) Log Koa (Koawin est ): 15.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.8 Octanol/air (Koa) model: 767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.4287 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.608 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.388E+004 Log Koc: 4.530 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 = 0.793 (BCF = 6.21) log Kow used: 3.03 (expkow database) Volatilization from Water: Henry LC: 8.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.388E+011 hours (5.782E+009 days) Half-Life from Model Lake : 1.514E+012 hours (6.308E+010 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 6.04e-006 0.887 1000 Water 6.66 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.202 3.89e+004 0 Persistence Time: 6.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight