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2,5-Bis[4-(dimethylamino)phenyl]-3-thiophenethiol
Sc2cc(sc2c1ccc(N(C)C)cc1)c3ccc(N(C)C)cc3
InChI=1S/C20H22N2S2/c1-21(2)16-9-5-14(6-10-16)19-13-18(23)20(24-19)15-7-11-17(12-8-15)22(3)4/h5-13,23H,1-4H3
YGOOVDZNAOVHIC-UHFFFAOYSA-N
CSID:8697510, http://www.chemspider.com/Chemical-Structure.8697510.html (accessed 14:56, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.85 (Adapted Stein & Brown method) Melting Pt (deg C): 210.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-010 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 0.02035 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.550E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -7.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1682 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9061 (months ) Biowin4 (Primary Survey Model) : 2.7602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4366 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4908 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): 4.67E-006 Pa (3.5E-008 mm Hg) Log Koa (Koawin est ): 14.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.643 Octanol/air (Koa) model: 34.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.748E+005 Log Koc: 5.439 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 = 4.219 (BCF = 1.657e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 4.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.606E+006 hours (1.086E+005 days) Half-Life from Model Lake : 2.843E+007 hours (1.185E+006 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.00964 1.25 1000 Water 1.99 1.44e+003 1000 Soil 36.9 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 4.6e+003 hr
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