- 2 of 2 defined stereocentres
(1S,2R)-2-(1H-Indol-3-yl)cyclopropanamine
c1ccc2c(c1)c(c[nH]2)[C@H]3C[C@@H]3N
InChI=1S/C11H12N2/c12-10-5-8(10)9-6-13-11-4-2-1-3-7(9)11/h1-4,6,8,10,13H,5,12H2/t8-,10+/m1/s1
WMUNIKSCJKEXKG-SCZZXKLOSA-N
CSID:9994139, http://www.chemspider.com/Chemical-Structure.9994139.html (accessed 06:05, Mar 19, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.97 (Adapted Stein & Brown method) Melting Pt (deg C): 106.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000333 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): 3.215e+004 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1951.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.736E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -8.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8741 Biowin2 (Non-Linear Model) : 0.9047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7682 (weeks ) Biowin4 (Primary Survey Model) : 3.5740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2965 Biowin6 (MITI Non-Linear Model): 0.1467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3743 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): 0.0444 Pa (0.000333 mm Hg) Log Koa (Koawin est ): 9.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E-005 Octanol/air (Koa) model: 0.00243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00243 Mackay model : 0.00538 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.6329 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1525 Log Koc: 3.183 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 = 0.453 (BCF = 2.84) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 7.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.838E+006 hours (4.099E+005 days) Half-Life from Model Lake : 1.073E+008 hours (4.472E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00162 1.16 1000 Water 29.2 360 1000 Soil 70.7 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 647 hr
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