Try beta.chemspider
5,5'-[1,5-Pentanediylbis(carbamoyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid)
O=C(OC1COC(OC1)(C(=O)O)C)NCCCCCNC(=O)OC2COC(OC2)(C(=O)O)C
InChI=1S/C19H30N2O12/c1-18(14(22)23)28-8-12(9-29-18)32-16(26)20-6-4-3-5-7-21-17(27)33-13-10-30-19(2,15(24)25)31-11-13/h12-13H,3-11H2,1-2H3,(H,20,26)(H,21,27)(H,22,23)(H,24,25)
QTCYWSORCQJCNI-UHFFFAOYSA-N
CSID:9330935, http://www.chemspider.com/Chemical-Structure.9330935.html (accessed 15:46, Jun 16, 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) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.75 (Adapted Stein & Brown method) Melting Pt (deg C): 256.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-013 (Modified Grain method) Subcooled liquid VP: 1.07E-010 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): 219.8 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5664e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.165E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -23.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9331 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3187 (weeks-months) Biowin4 (Primary Survey Model) : 3.9700 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0569 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9182 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): 1.43E-008 Pa (1.07E-010 mm Hg) Log Koa (Koawin est ): 23.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 210 Octanol/air (Koa) model: 3.7E+010 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 = 85.0709 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.509 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.857E-006 L/mol-sec Kb Half-Life at pH 8: 2228.240 years Kb Half-Life at pH 7: 2.228E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.31 (estimated) Volatilization from Water: Henry LC: 7.95E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.611E+022 hours (6.712E+020 days) Half-Life from Model Lake : 1.757E+023 hours (7.322E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.61e-014 3.02 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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