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1-(4-Butylphenyl)-3-[(3,4-dimethylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CCCCc1ccc(cc1)n2c(c(c3c2nc4ccccc4n3)S(=O)(=O)c5ccc(c(c5)C)C)N
InChI=1S/C28H28N4O2S/c1-4-5-8-20-12-14-21(15-13-20)32-27(29)26(35(33,34)22-16-11-18(2)19(3)17-22)25-28(32)31-24-10-7-6-9-23(24)30-25/h6-7,9-17H,4-5,8,29H2,1-3H3
OTYUEGVEKLEELY-UHFFFAOYSA-N
CSID:2676134, http://www.chemspider.com/Chemical-Structure.2676134.html (accessed 04:55, Jun 1, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.60 (Adapted Stein & Brown method) Melting Pt (deg C): 305.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-016 (Modified Grain method) Subcooled liquid VP: 1.71E-013 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): 0.0008497 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.231E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -18.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5555 Biowin2 (Non-Linear Model) : 0.0993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0671 (months ) Biowin4 (Primary Survey Model) : 3.1036 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6704 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7021 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): 2.28E-011 Pa (1.71E-013 mm Hg) Log Koa (Koawin est ): 24.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+005 Octanol/air (Koa) model: 3.85E+011 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 = 90.9426 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.411 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 : 3.984E+007 Log Koc: 7.600 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 = 3.731 (BCF = 5379) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 8.75E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.473E+017 hours (6.138E+015 days) Half-Life from Model Lake : 1.607E+018 hours (6.696E+016 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 3.05e-007 2.82 1000 Water 3.11 1.44e+003 1000 Soil 55.1 2.88e+003 1000 Sediment 41.8 1.3e+004 0 Persistence Time: 4.78e+003 hr
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