Try beta.chemspider
1-[4-(3,4-Difluorophenyl)-1-piperazinyl]-3-{methyl[2-(9H-xanthen-9-yl)ethyl]amino}-1-propanone
CN(CCC1c2ccccc2Oc3c1cccc3)CCC(=O)N4CCN(CC4)c5ccc(c(c5)F)F
InChI=1S/C29H31F2N3O2/c1-32(14-12-22-23-6-2-4-8-27(23)36-28-9-5-3-7-24(22)28)15-13-29(35)34-18-16-33(17-19-34)21-10-11-25(30)26(31)20-21/h2-11,20,22H,12-19H2,1H3
FBLFUQVNJABTNK-UHFFFAOYSA-N
CSID:16436554, http://www.chemspider.com/Chemical-Structure.16436554.html (accessed 06:59, Aug 1, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.77 (Adapted Stein & Brown method) Melting Pt (deg C): 250.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-013 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 0.001449 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.696E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -14.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1203 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6022 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8034 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2058 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2902 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): 3.12E-008 Pa (2.34E-010 mm Hg) Log Koa (Koawin est ): 20.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.2 Octanol/air (Koa) model: 4.31E+007 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 = 236.0804 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs 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 : 2.925E+007 Log Koc: 7.466 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 = 3.482 (BCF = 3031) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 3.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.462E+013 hours (1.442E+012 days) Half-Life from Model Lake : 3.776E+014 hours (1.573E+013 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 3.03e-007 1.09 1000 Water 2.1 4.32e+003 1000 Soil 72.6 8.64e+003 1000 Sediment 25.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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