Try beta.chemspider
Diethyl {2,5-bis[(2-hydroxyethyl)amino]-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl}biscarbamate
CCOC(=O)NC1=C(C(=O)C(=C(C1=O)NCCO)NC(=O)OCC)NCCO
InChI=1S/C16H24N4O8/c1-3-27-15(25)19-11-9(17-5-7-21)14(24)12(20-16(26)28-4-2)10(13(11)23)18-6-8-22/h17-18,21-22H,3-8H2,1-2H3,(H,19,25)(H,20,26)
LTDDICJYQGXENQ-UHFFFAOYSA-N
CSID:113149, http://www.chemspider.com/Chemical-Structure.113149.html (accessed 12:15, Apr 26, 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) = -2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.32 (Adapted Stein & Brown method) Melting Pt (deg C): 245.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-015 (Modified Grain method) Subcooled liquid VP: 3.32E-013 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): 1.477e+005 log Kow used: -2.33 (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 Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.815E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.33 (KowWin est) Log Kaw used: -22.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3548 Biowin2 (Non-Linear Model) : 0.9474 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5448 (weeks-months) Biowin4 (Primary Survey Model) : 3.9583 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3557 Biowin6 (MITI Non-Linear Model): 0.0777 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6692 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): 4.43E-011 Pa (3.32E-013 mm Hg) Log Koa (Koawin est ): 19.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E+004 Octanol/air (Koa) model: 1.63E+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 = 180.0927 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs 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 : 1.013E-004 L/mol-sec Kb Half-Life at pH 8: 216.751 years Kb Half-Life at pH 7: 2167.514 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.33 (estimated) Volatilization from Water: Henry LC: 1.72E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.811E+020 hours (2.838E+019 days) Half-Life from Model Lake : 7.43E+021 hours (3.096E+020 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 1.06e-010 1.4 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight