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4-(2,3,4,9-Tetrahydro-1H-beta-carbolin-1-yl)-1-butanamine
c1ccc2c(c1)c3c([nH]2)C(NCC3)CCCCN
InChI=1S/C15H21N3/c16-9-4-3-7-14-15-12(8-10-17-14)11-5-1-2-6-13(11)18-15/h1-2,5-6,14,17-18H,3-4,7-10,16H2
RBYMMMUWJMTPBK-UHFFFAOYSA-N
CSID:112208, http://www.chemspider.com/Chemical-Structure.112208.html (accessed 16:11, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.63 (Adapted Stein & Brown method) Melting Pt (deg C): 172.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 8570 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2640.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.110E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -11.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9940 Biowin2 (Non-Linear Model) : 0.9129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6354 (weeks-months) Biowin4 (Primary Survey Model) : 3.5147 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2395 Biowin6 (MITI Non-Linear Model): 0.0761 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7042 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): 0.000488 Pa (3.66E-006 mm Hg) Log Koa (Koawin est ): 13.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00615 Octanol/air (Koa) model: 9.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.182 Mackay model : 0.33 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.9477 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.130 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.598E+004 Log Koc: 4.982 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 = 0.639 (BCF = 4.36) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 3.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.663E+010 hours (1.109E+009 days) Half-Life from Model Lake : 2.905E+011 hours (1.21E+010 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 4.66e-007 0.771 1000 Water 28.1 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.29e+003 hr
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