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3-(4-Fluorophenyl)-5-methyl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine
Cc1c2c(n3c(n1)c(cn3)c4ccc(cc4)F)CCC2
InChI=1S/C16H14FN3/c1-10-13-3-2-4-15(13)20-16(19-10)14(9-18-20)11-5-7-12(17)8-6-11/h5-9H,2-4H2,1H3
XEMIYHFCHKQMEP-UHFFFAOYSA-N
CSID:1219449, http://www.chemspider.com/Chemical-Structure.1219449.html (accessed 02:57, Jul 4, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.25 (Adapted Stein & Brown method) Melting Pt (deg C): 161.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-007 (Modified Grain method) Subcooled liquid VP: 1.43E-005 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): 2.591 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.751E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -4.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1897 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2015 (months ) Biowin4 (Primary Survey Model) : 3.4755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0350 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0807 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): 0.00191 Pa (1.43E-005 mm Hg) Log Koa (Koawin est ): 8.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00157 Octanol/air (Koa) model: 0.000212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0538 Mackay model : 0.112 Octanol/air (Koa) model: 0.0167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.8348 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.556E+004 Log Koc: 4.659 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 = 2.783 (BCF = 607.4) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 9.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1021 hours (42.55 days) Half-Life from Model Lake : 1.128E+004 hours (469.8 days) Removal In Wastewater Treatment: Total removal: 57.09 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.54 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000678 0.0254 1000 Water 11.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 12.2 1.3e+004 0 Persistence Time: 1.81e+003 hr
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