Try beta.chemspider
5-Isopropyl-2-methyl-3-phenyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Cc1c(c2nc(cc(n2n1)NCCc3ccccc3)C(C)C)c4ccccc4
InChI=1S/C24H26N4/c1-17(2)21-16-22(25-15-14-19-10-6-4-7-11-19)28-24(26-21)23(18(3)27-28)20-12-8-5-9-13-20/h4-13,16-17,25H,14-15H2,1-3H3
WKMVHBBHISKHPW-UHFFFAOYSA-N
CSID:1490594, http://www.chemspider.com/Chemical-Structure.1490594.html (accessed 02:03, May 22, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.63 (Adapted Stein & Brown method) Melting Pt (deg C): 221.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-011 (Modified Grain method) Subcooled liquid VP: 9.25E-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): 0.01824 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.967E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7576 Biowin2 (Non-Linear Model) : 0.7632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0649 (months ) Biowin4 (Primary Survey Model) : 3.0090 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4311 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7632 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): 1.23E-006 Pa (9.25E-009 mm Hg) Log Koa (Koawin est ): 17.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43 Octanol/air (Koa) model: 1.02E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.4758 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.562E+005 Log Koc: 5.817 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 = 4.175 (BCF = 1.495e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.944E+009 hours (3.727E+008 days) Half-Life from Model Lake : 9.757E+010 hours (4.066E+009 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 4.25e-005 1.15 1000 Water 1.79 1.44e+003 1000 Soil 46.3 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 5.67e+003 hr
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