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5-[5-(Benzylsulfanyl)-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl]-4-methyl-4H-thieno[3,2-b]pyrrole
Cc1ccc(c(c1)n2c(nnc2SCc3ccccc3)c4cc5c(n4C)ccs5)C
InChI=1S/C24H22N4S2/c1-16-9-10-17(2)20(13-16)28-23(21-14-22-19(27(21)3)11-12-29-22)25-26-24(28)30-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
UKWREZRNXJHAOD-UHFFFAOYSA-N
CSID:20359782, http://www.chemspider.com/Chemical-Structure.20359782.html (accessed 16:56, Apr 26, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.63 (Adapted Stein & Brown method) Melting Pt (deg C): 263.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-013 (Modified Grain method) Subcooled liquid VP: 4.39E-011 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): 0.001576 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.883E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -13.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7800 Biowin2 (Non-Linear Model) : 0.4620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1199 (months ) Biowin4 (Primary Survey Model) : 3.0943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4508 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8259 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): 5.85E-009 Pa (4.39E-011 mm Hg) Log Koa (Koawin est ): 20.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 513 Octanol/air (Koa) model: 3.56E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.6392 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.477E+008 Log Koc: 8.394 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 = 4.618 (BCF = 4.146e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 2.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.214E+011 hours (2.173E+010 days) Half-Life from Model Lake : 5.688E+012 hours (2.37E+011 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.000189 7.2 1000 Water 1.26 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.14e+003 hr
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