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1-Amino-2-{[2-(dimethylamino)ethyl]amino}-2-oxoethyl leucinate
CC(C)CC(C(=O)OC(C(=O)NCCN(C)C)N)N
InChI=1S/C12H26N4O3/c1-8(2)7-9(13)12(18)19-10(14)11(17)15-5-6-16(3)4/h8-10H,5-7,13-14H2,1-4H3,(H,15,17)
XCGJJOPOEMVPSK-UHFFFAOYSA-N
CSID:371244, http://www.chemspider.com/Chemical-Structure.371244.html (accessed 12:07, Apr 24, 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) = -1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.83 (Adapted Stein & Brown method) Melting Pt (deg C): 173.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.96E-008 (Modified Grain method) Subcooled liquid VP: 3.42E-006 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): 9074 log Kow used: -1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.963E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.21 (KowWin est) Log Kaw used: -14.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1037 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4729 (weeks-months) Biowin4 (Primary Survey Model) : 3.6848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3459 Biowin6 (MITI Non-Linear Model): 0.0828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0181 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): 0.000456 Pa (3.42E-006 mm Hg) Log Koa (Koawin est ): 13.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00658 Octanol/air (Koa) model: 5.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.192 Mackay model : 0.345 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.0874 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.782 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 252.7 Log Koc: 2.403 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.442E-005 L/mol-sec Kb Half-Life at pH 8: 899.274 years Kb Half-Life at pH 7: 8992.740 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.21 (estimated) Volatilization from Water: Henry LC: 7.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.364E+013 hours (5.683E+011 days) Half-Life from Model Lake : 1.488E+014 hours (6.2E+012 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 1.3e-009 1.56 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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