Try beta.chemspider
2,3-Dihydroxypropyl 12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoate
[O-][N+](=O)c1ccc(c2nonc12)NCCCCCCCCCCCC(=O)OCC(O)CO
InChI=1S/C21H32N4O7/c26-14-16(27)15-31-19(28)10-8-6-4-2-1-3-5-7-9-13-22-17-11-12-18(25(29)30)21-20(17)23-32-24-21/h11-12,16,22,26-27H,1-10,13-15H2
VOSPKSVGWAQQCU-UHFFFAOYSA-N
CSID:8087342, http://www.chemspider.com/Chemical-Structure.8087342.html (accessed 13:29, Jul 5, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.88 (Adapted Stein & Brown method) Melting Pt (deg C): 260.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-017 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 0.0256 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.933E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -15.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4850 Biowin2 (Non-Linear Model) : 0.1798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3548 (weeks-months) Biowin4 (Primary Survey Model) : 3.4660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2948 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7627 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): 4.13E-012 Pa (3.1E-014 mm Hg) Log Koa (Koawin est ): 21.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+005 Octanol/air (Koa) model: 4.05E+008 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 = 45.7999 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.802 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 : 644.7 Log Koc: 2.809 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.932 (BCF = 85.52) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 5.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.311E+014 hours (9.628E+012 days) Half-Life from Model Lake : 2.521E+015 hours (1.05E+014 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.00131 5.6 1000 Water 5.15 900 1000 Soil 58 1.8e+003 1000 Sediment 36.9 8.1e+003 0 Persistence Time: 2.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight