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- Non-standard isotope
3-[1-Methyl(5,5-~2~H_2_)-2-pyrrolidinyl]pyridine
[2H]C2([2H])CCC(c1cccnc1)N2C
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/i7D2
SNICXCGAKADSCV-RJSZUWSASA-N
Date of deprecation: 11:07, Feb 21, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 1.00 Log Kow (Exper. database match) = 1.17 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.51 (Adapted Stein & Brown method) Melting Pt (deg C): 57.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.032 (Mean VP of Antoine & Grain methods) MP (exp database): -79 deg C BP (exp database): 247 deg C VP (exp database): 3.80E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: 1.17 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2026e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.831E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (exp database) Log Kaw used: -6.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3105 Biowin2 (Non-Linear Model) : 0.0409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3717 (weeks-months) Biowin4 (Primary Survey Model) : 3.3069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1939 Biowin6 (MITI Non-Linear Model): 0.1207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3860 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): 5.07 Pa (0.038 mm Hg) Log Koa (Koawin est ): 8.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E-007 Octanol/air (Koa) model: 2.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.14E-005 Mackay model : 4.74E-005 Octanol/air (Koa) model: 0.00236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.9918 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.411 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.44E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2376 Log Koc: 3.376 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 = 0.201 (BCF = 1.588) log Kow used: 1.17 (expkow database) Volatilization from Water: Henry LC: 3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.486E+005 hours (1.036E+004 days) Half-Life from Model Lake : 2.712E+006 hours (1.13E+005 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0319 2.82 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 985 hr
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