Try beta.chemspider
N,N,N',N'-Tetraphenyl-2,5-thiophenediamine
s1c(ccc1N(c2ccccc2)c3ccccc3)N(c4ccccc4)c5ccccc5
InChI=1S/C28H22N2S/c1-5-13-23(14-6-1)29(24-15-7-2-8-16-24)27-21-22-28(31-27)30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H
GCHWYAKNSHWLNJ-UHFFFAOYSA-N
CSID:7999092, http://www.chemspider.com/Chemical-Structure.7999092.html (accessed 02:04, 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) = 7.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.38 (Adapted Stein & Brown method) Melting Pt (deg C): 236.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-012 (Modified Grain method) Subcooled liquid VP: 1.34E-009 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): 0.0003906 log Kow used: 7.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00023206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.856E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.94 (KowWin est) Log Kaw used: -6.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6501 Biowin2 (Non-Linear Model) : 0.4541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8526 (months ) Biowin4 (Primary Survey Model) : 2.6874 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5219 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5404 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 14.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.082E+008 Log Koc: 8.034 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 = 3.525 (BCF = 3351) log Kow used: 7.94 (estimated) Volatilization from Water: Henry LC: 2.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.06E+005 hours (1.692E+004 days) Half-Life from Model Lake : 4.43E+006 hours (1.846E+005 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0121 1.28 1000 Water 1.4 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.74e+003 hr
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