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- 6 of 7 defined stereocentres
Ajmalan
CC[C@@H]1CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5(C4)[C@H]3N(C6=CC=CC=C56)C
InChI=1S/C20H26N2/c1-3-12-11-22-17-8-13(12)14-9-20(10-18(14)22)15-6-4-5-7-16(15)21(2)19(17)20/h4-7,12-14,17-19H,3,8-11H2,1-2H3/t12-,13+,14?,17+,18+,19+,20+/m1/s1
AJONLKUQHMDAFG-PAPVJSBLSA-N
CSID:7827780, http://www.chemspider.com/Chemical-Structure.7827780.html (accessed 04:33, Jun 5, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.96 (Adapted Stein & Brown method) Melting Pt (deg C): 149.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-006 (Modified Grain method) Subcooled liquid VP: 4.18E-005 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): 17.68 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.909E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -6.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0129 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8268 (months ) Biowin4 (Primary Survey Model) : 2.6935 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0292 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4061 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): 0.00557 Pa (4.18E-005 mm Hg) Log Koa (Koawin est ): 10.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000538 Octanol/air (Koa) model: 0.0213 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0191 Mackay model : 0.0413 Octanol/air (Koa) model: 0.63 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.2964 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.360 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.664E+004 Log Koc: 4.938 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 = 2.800 (BCF = 631.1) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.005E+005 hours (4186 days) Half-Life from Model Lake : 1.096E+006 hours (4.567E+004 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.0161 0.979 1000 Water 10.2 1.44e+003 1000 Soil 78.5 2.88e+003 1000 Sediment 11.3 1.3e+004 0 Persistence Time: 2.16e+003 hr
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