Try beta.chemspider
7-Butyl-8,9-dimethyl-2-(2-thienyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CCCCn1c(c(c2c1ncn3c2nc(n3)c4cccs4)C)C
InChI=1S/C17H19N5S/c1-4-5-8-21-12(3)11(2)14-16(21)18-10-22-17(14)19-15(20-22)13-7-6-9-23-13/h6-7,9-10H,4-5,8H2,1-3H3
PJNMEPNSYJSGST-UHFFFAOYSA-N
CSID:20324070, http://www.chemspider.com/Chemical-Structure.20324070.html (accessed 00:38, May 17, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.53 (Adapted Stein & Brown method) Melting Pt (deg C): 209.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.06864 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.944E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -10.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8104 Biowin2 (Non-Linear Model) : 0.7999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6286 (weeks-months) Biowin4 (Primary Survey Model) : 3.5102 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0084 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6085 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 14.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.4446 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.705 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.122E+005 Log Koc: 5.615 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 = 2.900 (BCF = 794.3) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.643E+008 hours (2.768E+007 days) Half-Life from Model Lake : 7.247E+009 hours (3.019E+008 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.000314 5.41 1000 Water 9.47 900 1000 Soil 79.8 1.8e+003 1000 Sediment 10.7 8.1e+003 0 Persistence Time: 2.05e+003 hr
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