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2,2',2'',2'''-[(3-Ethyl-1,2-cyclohexanediyl)dinitrilo]tetraacetic acid
O=C(O)CN(C1C(CCCC1N(CC(=O)O)CC(=O)O)CC)CC(=O)O
InChI=1S/C16H26N2O8/c1-2-10-4-3-5-11(17(6-12(19)20)7-13(21)22)16(10)18(8-14(23)24)9-15(25)26/h10-11,16H,2-9H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
CVRKBWWASBMIRV-UHFFFAOYSA-N
CSID:7996675, http://www.chemspider.com/Chemical-Structure.7996675.html (accessed 23:43, 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) = -1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.87 (Adapted Stein & Brown method) Melting Pt (deg C): 325.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-015 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 432.3 log Kow used: -1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4777.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.145E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.24 (KowWin est) Log Kaw used: -20.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4495 Biowin2 (Non-Linear Model) : 0.0151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3206 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2739 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4973 Biowin6 (MITI Non-Linear Model): 0.0504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7578 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): 2.07E-009 Pa (1.55E-011 mm Hg) Log Koa (Koawin est ): 19.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+003 Octanol/air (Koa) model: 1.23E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.8954 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 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 : 1555 Log Koc: 3.192 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: -1.24 (estimated) Volatilization from Water: Henry LC: 2.81E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.032E+019 hours (1.68E+018 days) Half-Life from Model Lake : 4.398E+020 hours (1.833E+019 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 1.52e-010 1.15 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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