Try beta.chemspider
3,3'-(2,12-Dimethyl-5,9-dioxo-2,12-tridecanediyl)bis(1-ethyl-2,4-imidazolidinedione)
O=C1N(C(=O)N(CC)C1)C(C)(C)CCC(=O)CCCC(=O)CCC(N2C(=O)CN(C2=O)CC)(C)C
InChI=1S/C25H40N4O6/c1-7-26-16-20(32)28(22(26)34)24(3,4)14-12-18(30)10-9-11-19(31)13-15-25(5,6)29-21(33)17-27(8-2)23(29)35/h7-17H2,1-6H3
JXZCPKGQGBXCLJ-UHFFFAOYSA-N
CSID:8316832, http://www.chemspider.com/Chemical-Structure.8316832.html (accessed 17:48, May 11, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.67 (Adapted Stein & Brown method) Melting Pt (deg C): 313.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-017 (Modified Grain method) Subcooled liquid VP: 6.34E-014 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): 66.77 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.553E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -21.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1588 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6413 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7857 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1040 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0997 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): 8.45E-012 Pa (6.34E-014 mm Hg) Log Koa (Koawin est ): 22.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E+005 Octanol/air (Koa) model: 1.64E+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 = 32.3886 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.963 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 : 357.9 Log Koc: 2.554 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 = 0.272 (BCF = 1.869) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 6.65E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.954E+020 hours (8.142E+018 days) Half-Life from Model Lake : 2.132E+021 hours (8.882E+019 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.7e-009 7.92 1000 Water 42.8 4.32e+003 1000 Soil 57.1 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight