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1-(7-Ethyl-3-methyl-1H-furo[2,3-g]indazol-1-yl)-2-propanamine
n3c(c2ccc1oc(cc1c2n3CC(N)C)CC)C
InChI=1S/C15H19N3O/c1-4-11-7-13-14(19-11)6-5-12-10(3)17-18(15(12)13)8-9(2)16/h5-7,9H,4,8,16H2,1-3H3
FGCNHKJSCKKGSX-UHFFFAOYSA-N
CSID:8010642, http://www.chemspider.com/Chemical-Structure.8010642.html (accessed 10:42, May 21, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.66 (Adapted Stein & Brown method) Melting Pt (deg C): 163.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-007 (Modified Grain method) Subcooled liquid VP: 9.47E-006 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): 23.41 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 170.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.193E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -8.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8882 Biowin2 (Non-Linear Model) : 0.8346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5052 (weeks-months) Biowin4 (Primary Survey Model) : 3.3827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0102 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0655 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): 0.00126 Pa (9.47E-006 mm Hg) Log Koa (Koawin est ): 11.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00238 Octanol/air (Koa) model: 0.0611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.079 Mackay model : 0.16 Octanol/air (Koa) model: 0.83 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.9702 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.470 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.35E+004 Log Koc: 4.371 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 = 1.880 (BCF = 75.9) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 2.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.269E+006 hours (1.779E+005 days) Half-Life from Model Lake : 4.657E+007 hours (1.941E+006 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.0018 4.94 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.607 8.1e+003 0 Persistence Time: 1.81e+003 hr
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