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1-Benzoyl-5,6-dimethyl-3-(2-methyl-2-propanyl)-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-3-ium
Cc1c(sc2c1C[NH+](CN2C(=O)c3ccccc3)C(C)(C)C)C
InChI=1S/C19H24N2OS/c1-13-14(2)23-18-16(13)11-20(19(3,4)5)12-21(18)17(22)15-9-7-6-8-10-15/h6-10H,11-12H2,1-5H3/p+1
SXYXUQICKPCZID-UHFFFAOYSA-O
CSID:3495780, http://www.chemspider.com/Chemical-Structure.3495780.html (accessed 15:05, Jun 16, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.90 (Adapted Stein & Brown method) Melting Pt (deg C): 184.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method) Subcooled liquid VP: 9.26E-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): 70.13 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 249.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.251E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -5.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5402 Biowin2 (Non-Linear Model) : 0.2476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9742 (months ) Biowin4 (Primary Survey Model) : 3.1427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0731 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0377 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): 0.000123 Pa (9.26E-007 mm Hg) Log Koa (Koawin est ): 7.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0243 Octanol/air (Koa) model: 7.85E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.467 Mackay model : 0.66 Octanol/air (Koa) model: 0.000628 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.1509 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.588 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.294E+004 Log Koc: 4.361 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 = 1.171 (BCF = 14.83) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 2.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5153 hours (214.7 days) Half-Life from Model Lake : 5.637E+004 hours (2349 days) Removal In Wastewater Treatment: Total removal: 2.92 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.027 0.716 1000 Water 21.9 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 0.165 1.3e+004 0 Persistence Time: 1.29e+003 hr
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