Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate
O=C(OC)[C@@H]5N[C@H](c1ccc2OCOc2c1)c4nc3ccccc3c4C5
InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m1/s1
LIPVUDSNGRJSQE-CRAIPNDOSA-N
CSID:8444797, http://www.chemspider.com/Chemical-Structure.8444797.html (accessed 10:42, May 13, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.61 (Adapted Stein & Brown method) Melting Pt (deg C): 217.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-010 (Modified Grain method) Subcooled liquid VP: 1.57E-008 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): 3597 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1271.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.794E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -11.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2687 Biowin2 (Non-Linear Model) : 0.0448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4973 (weeks-months) Biowin4 (Primary Survey Model) : 3.5265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0683 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1804 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): 2.09E-006 Pa (1.57E-008 mm Hg) Log Koa (Koawin est ): 12.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 563.0634 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.677 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1245 Log Koc: 3.095 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.420 (BCF = 2.629) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 7.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.427E+010 hours (5.946E+008 days) Half-Life from Model Lake : 1.557E+011 hours (6.486E+009 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 7.31e-005 0.393 1000 Water 33.9 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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