- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
1-{3-[(E)-{[(4R)-2-(3,4-Dimethylphenyl)-1,3-dioxo-1,2,3,4-tetrahydro-4-isoquinolinyl]methylene}amino]propyl}pyrrolidinium
O=C2c1c(cccc1)[C@@H](C(=O)N2c3cc(c(cc3)C)C)/C=N/CCC[NH+]4CCCC4
InChI=1S/C25H29N3O2/c1-18-10-11-20(16-19(18)2)28-24(29)22-9-4-3-8-21(22)23(25(28)30)17-26-12-7-15-27-13-5-6-14-27/h3-4,8-11,16-17,23H,5-7,12-15H2,1-2H3/p+1/b26-17+/t23-/m0/s1
SYNVARJTCNLOGW-OINMWHHXSA-O
CSID:7114474, http://www.chemspider.com/Chemical-Structure.7114474.html (accessed 00:42, Apr 20, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.56 (Adapted Stein & Brown method) Melting Pt (deg C): 262.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-013 (Modified Grain method) Subcooled liquid VP: 4.68E-011 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): 7.035 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.755E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -10.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5142 Biowin2 (Non-Linear Model) : 0.0387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8281 (months ) Biowin4 (Primary Survey Model) : 2.7720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2660 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2996 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): 6.24E-009 Pa (4.68E-011 mm Hg) Log Koa (Koawin est ): 13.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 481 Octanol/air (Koa) model: 4.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.3104 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 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 : 1.598E+005 Log Koc: 5.204 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 = 1.660 (BCF = 45.66) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.588E+008 hours (3.162E+007 days) Half-Life from Model Lake : 8.278E+009 hours (3.449E+008 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.0402 1.73 1000 Water 14.6 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.422 1.3e+004 0 Persistence Time: 1.71e+003 hr
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