Try beta.chemspider
- 1 of 1 defined stereocentres
(1R)-1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline
C[C@@H]1c2c(c3ccccc3[nH]2)CCN1
InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1
LPIJOZBIVDCQTE-MRVPVSSYSA-N
CSID:390581, http://www.chemspider.com/Chemical-Structure.390581.html (accessed 21:32, 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): 349.05 (Adapted Stein & Brown method) Melting Pt (deg C): 125.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-005 (Modified Grain method) Subcooled liquid VP: 0.000139 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): 1.716e+004 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1468.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.999E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -8.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8674 Biowin2 (Non-Linear Model) : 0.8860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7372 (weeks-months) Biowin4 (Primary Survey Model) : 3.5538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1789 Biowin6 (MITI Non-Linear Model): 0.0944 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3434 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): 0.0185 Pa (0.000139 mm Hg) Log Koa (Koawin est ): 9.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000162 Octanol/air (Koa) model: 0.00231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00581 Mackay model : 0.0128 Octanol/air (Koa) model: 0.156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.0421 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.280 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.054E+004 Log Koc: 4.023 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 = 0.638 (BCF = 4.342) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 1.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.588E+006 hours (2.328E+005 days) Half-Life from Model Lake : 6.096E+007 hours (2.54E+006 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 0.00148 0.876 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.27e+003 hr
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