Try beta.chemspider
3-(4-Chlorophenyl)-2-methyl-5-(2-methyl-2-propanyl)-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Cc1c(c2nc(cc(n2n1)NCC3CCCO3)C(C)(C)C)c4ccc(cc4)Cl
InChI=1S/C22H27ClN4O/c1-14-20(15-7-9-16(23)10-8-15)21-25-18(22(2,3)4)12-19(27(21)26-14)24-13-17-6-5-11-28-17/h7-10,12,17,24H,5-6,11,13H2,1-4H3
BBDMYTUKEBDNPK-UHFFFAOYSA-N
CSID:3009627, http://www.chemspider.com/Chemical-Structure.3009627.html (accessed 02:25, Aug 9, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.82 (Adapted Stein & Brown method) Melting Pt (deg C): 219.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-010 (Modified Grain method) Subcooled liquid VP: 1.23E-008 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): 0.03807 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.434E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -13.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3352 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6804 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7667 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3523 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8177 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): 1.64E-006 Pa (1.23E-008 mm Hg) Log Koa (Koawin est ): 18.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83 Octanol/air (Koa) model: 1.92E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.7319 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.456E+004 Log Koc: 4.390 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 = 3.729 (BCF = 5357) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 1.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.644E+011 hours (2.768E+010 days) Half-Life from Model Lake : 7.248E+012 hours (3.02E+011 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 2.09e-007 1.11 1000 Water 1.54 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 33.3 3.89e+004 0 Persistence Time: 1.21e+004 hr
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