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8-(1-Pyrrolidinylsulfonyl)dibenzo[b,d]furan-3-amine
c1cc2c3cc(ccc3oc2cc1N)S(=O)(=O)N4CCCC4
InChI=1S/C16H16N2O3S/c17-11-3-5-13-14-10-12(4-6-15(14)21-16(13)9-11)22(19,20)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,17H2
PDIIBCKXNODKLM-UHFFFAOYSA-N
CSID:2683127, http://www.chemspider.com/Chemical-Structure.2683127.html (accessed 15:12, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.36 (Adapted Stein & Brown method) Melting Pt (deg C): 212.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-010 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 3.618 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.118E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -9.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3632 Biowin2 (Non-Linear Model) : 0.0326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3651 (weeks-months) Biowin4 (Primary Survey Model) : 3.2829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2586 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4944 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): 3.59E-006 Pa (2.69E-008 mm Hg) Log Koa (Koawin est ): 12.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.836 Octanol/air (Koa) model: 0.593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.6840 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.221E+005 Log Koc: 5.087 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 = 1.396 (BCF = 24.88) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 5.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.958E+008 hours (8.156E+006 days) Half-Life from Model Lake : 2.135E+009 hours (8.898E+007 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.00198 9.27 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.179 8.1e+003 0 Persistence Time: 1.71e+003 hr
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