3,4-Dihydro-2(1H)-isoquinolinyl[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
COc1cccc(c1)C2CC(n3c(c(cn3)C(=O)N4CCc5ccccc5C4)N2)C(F)(F)F
InChI=1S/C24H23F3N4O2/c1-33-18-8-4-7-16(11-18)20-12-21(24(25,26)27)31-22(29-20)19(13-28-31)23(32)30-10-9-15-5-2-3-6-17(15)14-30/h2-8,11,13,20-21,29H,9-10,12,14H2,1H3
BRYOSWHIRRCJHL-UHFFFAOYSA-N
CSID:12550770, http://www.chemspider.com/Chemical-Structure.12550770.html (accessed 03:55, Apr 19, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.28 (Adapted Stein & Brown method) Melting Pt (deg C): 236.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-012 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 0.8651 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.256E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -14.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1728 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3553 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0204 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4244 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0666 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): 1.91E-007 Pa (1.43E-009 mm Hg) Log Koa (Koawin est ): 17.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.7 Octanol/air (Koa) model: 2.37E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0726 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs 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 : 1.235E+005 Log Koc: 5.092 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 = 2.181 (BCF = 151.7) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.999E+012 hours (3.75E+011 days) Half-Life from Model Lake : 9.817E+013 hours (4.091E+012 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 2.34e-007 2.21 1000 Water 4.37 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.926 3.89e+004 0 Persistence Time: 7.88e+003 hr
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