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N-[5-(4-Isopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-phenyl-1,4-benzenediamine
CC(C)c1ccc(cc1)c5csc4ncnc(Nc3ccc(Nc2ccccc2)cc3)c45
InChI=1S/C27H24N4S/c1-18(2)19-8-10-20(11-9-19)24-16-32-27-25(24)26(28-17-29-27)31-23-14-12-22(13-15-23)30-21-6-4-3-5-7-21/h3-18,30H,1-2H3,(H,28,29,31)
WIFOJKCUPCBZEJ-UHFFFAOYSA-N
CSID:20547511, http://www.chemspider.com/Chemical-Structure.20547511.html (accessed 05:24, Jul 15, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.73 (Adapted Stein & Brown method) Melting Pt (deg C): 264.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.56E-014 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 0.001254 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.921E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -13.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2550 Biowin2 (Non-Linear Model) : 0.0097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9116 (months ) Biowin4 (Primary Survey Model) : 2.9375 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7877 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1733 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): 4.85E-009 Pa (3.64E-011 mm Hg) Log Koa (Koawin est ): 20.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 618 Octanol/air (Koa) model: 1.11E+008 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 = 402.2746 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.144 Min 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 : 1.634E+007 Log Koc: 7.213 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 = 4.519 (BCF = 3.305e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 8.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392E+012 hours (5.799E+010 days) Half-Life from Model Lake : 1.518E+013 hours (6.326E+011 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 8.58e-005 0.638 1000 Water 1.24 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 6.14e+003 hr
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