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7-(Butylsulfanyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CCCCSc1cc(nc2n1ncc2c3ccccc3)C
InChI=1S/C17H19N3S/c1-3-4-10-21-16-11-13(2)19-17-15(12-18-20(16)17)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3
LSDPJYYCXXEOMR-UHFFFAOYSA-N
CSID:1525571, http://www.chemspider.com/Chemical-Structure.1525571.html (accessed 02:03, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.43 (Adapted Stein & Brown method) Melting Pt (deg C): 185.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-008 (Modified Grain method) Subcooled liquid VP: 8.01E-007 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): 0.2205 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.017E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -7.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8971 Biowin2 (Non-Linear Model) : 0.9528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7874 (weeks ) Biowin4 (Primary Survey Model) : 3.6241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0750 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3048 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): 0.000107 Pa (8.01E-007 mm Hg) Log Koa (Koawin est ): 12.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0281 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.504 Mackay model : 0.692 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.9752 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.465E+004 Log Koc: 4.166 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 = 3.592 (BCF = 3912) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 2.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.878E+005 hours (2.032E+004 days) Half-Life from Model Lake : 5.321E+006 hours (2.217E+005 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.037 1.63 1000 Water 9.86 360 1000 Soil 54.5 720 1000 Sediment 35.6 3.24e+003 0 Persistence Time: 946 hr
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