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(2S)-2-(3,4-Dimethoxyphenyl)-2-hydroxy-1-(4-methoxyphenyl)-1,2,3,5,6,7,8,9-octahydroimidazo[1,2-a]azepin-4-ium
COc1ccc(cc1)N2C3=[N+](CCCCC3)C[C@]2(c4ccc(c(c4)OC)OC)O
InChI=1S/C23H29N2O4/c1-27-19-11-9-18(10-12-19)25-22-7-5-4-6-14-24(22)16-23(25,26)17-8-13-20(28-2)21(15-17)29-3/h8-13,15,26H,4-7,14,16H2,1-3H3/q+1/t23-/m1/s1
ZKJZSTCOHKJOLM-HSZRJFAPSA-N
CSID:850271, http://www.chemspider.com/Chemical-Structure.850271.html (accessed 15:37, May 21, 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) = -0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.25 (Adapted Stein & Brown method) Melting Pt (deg C): 281.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-018 (Modified Grain method) Subcooled liquid VP: 4.33E-015 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): 2.239e+004 log Kow used: -0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.458E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.99 (KowWin est) Log Kaw used: -18.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7701 Biowin2 (Non-Linear Model) : 0.9157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9343 (months ) Biowin4 (Primary Survey Model) : 3.3522 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3508 Biowin6 (MITI Non-Linear Model): 0.1182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0286 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): 5.77E-013 Pa (4.33E-015 mm Hg) Log Koa (Koawin est ): 17.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.2E+006 Octanol/air (Koa) model: 1.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.8416 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.951E+004 Log Koc: 4.290 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 = 0.500 (BCF = 3.162) log Kow used: -0.99 (estimated) Volatilization from Water: Henry LC: 4.75E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.457E+017 hours (1.024E+016 days) Half-Life from Model Lake : 2.681E+018 hours (1.117E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.3e-005 1.24 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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