Try beta.chemspider
- Charge
1-[2-({[1-(3,4-Difluorobenzyl)-3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl]carbonyl}amino)ethyl]pyrrolidinium
Fc1ccc(cc1F)Cn2c(c(c3c2CCCC3)C)C(=O)NCC[NH+]4CCCC4
InChI=1S/C23H29F2N3O/c1-16-18-6-2-3-7-21(18)28(15-17-8-9-19(24)20(25)14-17)22(16)23(29)26-10-13-27-11-4-5-12-27/h8-9,14H,2-7,10-13,15H2,1H3,(H,26,29)/p+1
JFAPRCOGNPSZOT-UHFFFAOYSA-O
CSID:5633310, http://www.chemspider.com/Chemical-Structure.5633310.html (accessed 07:14, Jun 17, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.50 (Adapted Stein & Brown method) Melting Pt (deg C): 226.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-011 (Modified Grain method) Subcooled liquid VP: 4.6E-009 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): 0.008992 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.851E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -12.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8947 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9645 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2896 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3837 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): 6.13E-007 Pa (4.6E-009 mm Hg) Log Koa (Koawin est ): 18.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89 Octanol/air (Koa) model: 1.72E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.6858 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.243 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.47E+006 Log Koc: 6.393 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 = 4.280 (BCF = 1.904e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 1.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+011 hours (4.746E+009 days) Half-Life from Model Lake : 1.243E+012 hours (5.177E+010 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 2.87e-006 0.908 1000 Water 0.821 4.32e+003 1000 Soil 55.7 8.64e+003 1000 Sediment 43.5 3.89e+004 0 Persistence Time: 1.41e+004 hr
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