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4-Amino-6-[3-(aminomethyl)-3-pentanyl]-6-chloro-2,4-cyclohexadiene-1-carboxylate
CCC(CC)(CN)C1(C=C(C=CC1C(=O)[O-])N)Cl
InChI=1S/C13H21ClN2O2/c1-3-12(4-2,8-15)13(14)7-9(16)5-6-10(13)11(17)18/h5-7,10H,3-4,8,15-16H2,1-2H3,(H,17,18)/p-1
YVISCFIOMVFTSZ-UHFFFAOYSA-M
CSID:19952949, http://www.chemspider.com/Chemical-Structure.19952949.html (accessed 13:29, Apr 23, 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) = -1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.78 (Adapted Stein & Brown method) Melting Pt (deg C): 302.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) Subcooled liquid VP: 1.88E-007 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): 1530 log Kow used: -1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3019e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.519E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.18 (KowWin est) Log Kaw used: -11.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5188 Biowin2 (Non-Linear Model) : 0.0355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4124 (weeks-months) Biowin4 (Primary Survey Model) : 3.5188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4648 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4320 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): 2.51E-005 Pa (1.88E-007 mm Hg) Log Koa (Koawin est ): 10.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 0.0148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.812 Mackay model : 0.905 Octanol/air (Koa) model: 0.542 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.9312 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1178 Log Koc: 3.071 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: -1.18 (estimated) Volatilization from Water: Henry LC: 2.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.608E+010 hours (1.503E+009 days) Half-Life from Model Lake : 3.936E+011 hours (1.64E+010 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 4.47e-006 1.33 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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