- 1 of 1 defined stereocentres
1-Methyl-4-[(2S)-1-methyl-2-pyrrolidinyl]-9H-beta-carboline
Cc1c2c(c3ccccc3[nH]2)c(cn1)[C@@H]4CCCN4C
InChI=1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1
DIZAFWUMCZPYGF-HNNXBMFYSA-N
CSID:4444722, http://www.chemspider.com/Chemical-Structure.4444722.html (accessed 10:05, Mar 29, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.97 (Adapted Stein & Brown method) Melting Pt (deg C): 171.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 57.21 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1510.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.483E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -11.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0823 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9340 (months ) Biowin4 (Primary Survey Model) : 2.9812 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2209 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1310 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): 0.000599 Pa (4.49E-006 mm Hg) Log Koa (Koawin est ): 13.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00501 Octanol/air (Koa) model: 18.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.153 Mackay model : 0.286 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.7287 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.573E+004 Log Koc: 4.660 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 = 1.490 (BCF = 30.88) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 2.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.239E+009 hours (1.766E+008 days) Half-Life from Model Lake : 4.624E+010 hours (1.927E+009 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 1.45e-006 1.02 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.6e+003 hr
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