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6-Benzyl-N-(2-methoxyethyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
Cc1c(c(n2c(n1)c(c(n2)C)c3ccccc3)NCCOC)Cc4ccccc4
InChI=1S/C24H26N4O/c1-17-21(16-19-10-6-4-7-11-19)23(25-14-15-29-3)28-24(26-17)22(18(2)27-28)20-12-8-5-9-13-20/h4-13,25H,14-16H2,1-3H3
VISSUSHVPCNZPF-UHFFFAOYSA-N
CSID:2589155, http://www.chemspider.com/Chemical-Structure.2589155.html (accessed 14:48, May 11, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.67 (Adapted Stein & Brown method) Melting Pt (deg C): 230.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 0.1334 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.167E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -13.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4026 Biowin2 (Non-Linear Model) : 0.0768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0209 (months ) Biowin4 (Primary Survey Model) : 2.9762 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3853 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1098 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): 4.03E-007 Pa (3.02E-009 mm Hg) Log Koa (Koawin est ): 18.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45 Octanol/air (Koa) model: 1.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.6775 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.043E+004 Log Koc: 4.848 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 = 3.307 (BCF = 2028) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 9.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.246E+012 hours (5.19E+010 days) Half-Life from Model Lake : 1.359E+013 hours (5.662E+011 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 1.5e-006 1.04 1000 Water 5.33 1.44e+003 1000 Soil 69.7 2.88e+003 1000 Sediment 25 1.3e+004 0 Persistence Time: 3.77e+003 hr
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