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2,3-Dimethyl-1H-indol-5-amine
Cc1c([nH]c2c1cc(cc2)N)C
InChI=1S/C10H12N2/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,11H2,1-2H3
NEFAZJJIHDDXKM-UHFFFAOYSA-N
CSID:227013, http://www.chemspider.com/Chemical-Structure.227013.html (accessed 16:20, Jul 27, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.67 (Adapted Stein & Brown method) Melting Pt (deg C): 107.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-005 (Modified Grain method) Subcooled liquid VP: 0.000304 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): 846.9 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 804.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-010 atm-m3/mole Group Method: 1.20E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.180E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -7.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5469 Biowin2 (Non-Linear Model) : 0.4952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5605 (weeks-months) Biowin4 (Primary Survey Model) : 3.3711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4716 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): 0.0405 Pa (0.000304 mm Hg) Log Koa (Koawin est ): 10.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E-005 Octanol/air (Koa) model: 0.00268 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00267 Mackay model : 0.00589 Octanol/air (Koa) model: 0.177 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4410 Log Koc: 3.644 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 = 1.019 (BCF = 10.45) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.176E+005 hours (2.573E+004 days) Half-Life from Model Lake : 6.737E+006 hours (2.807E+005 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.00925 1.28 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.4e+003 hr
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