Try beta.chemspider
5-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}-1,3-phenylene bis(dimethylcarbamate)
CC(C)(C)NCC(c1cc(cc(c1)OC(=O)N(C)C)OC(=O)N(C)C)O
InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
ANZXOIAKUNOVQU-UHFFFAOYSA-N
CSID:49466, http://www.chemspider.com/Chemical-Structure.49466.html (accessed 12:16, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.67 (Adapted Stein & Brown method) Melting Pt (deg C): 154.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-009 (Modified Grain method) Subcooled liquid VP: 3.02E-008 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): 2664 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5147e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.632E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -14.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8603 Biowin2 (Non-Linear Model) : 0.5779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2660 (weeks-months) Biowin4 (Primary Survey Model) : 3.7241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1387 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0277 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): 4.03E-006 Pa (3.02E-008 mm Hg) Log Koa (Koawin est ): 16.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.745 Octanol/air (Koa) model: 4.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.0780 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.322 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.8 Log Koc: 2.677 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.121E-005 L/mol-sec Kb Half-Life at pH 8: 358.808 years Kb Half-Life at pH 7: 3588.079 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.206 (BCF = 0.6222) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 4.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.711E+013 hours (1.13E+012 days) Half-Life from Model Lake : 2.957E+014 hours (1.232E+013 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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-008 2.64 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight