N,N'-1,4-Butanediylbis(2,3-dihydroxybenzamide)
O=C(c1cccc(O)c1O)NCCCCNC(=O)c2cccc(O)c2O
InChI=1S/C18H20N2O6/c21-13-7-3-5-11(15(13)23)17(25)19-9-1-2-10-20-18(26)12-6-4-8-14(22)16(12)24/h3-8,21-24H,1-2,9-10H2,(H,19,25)(H,20,26)
FBRVRHJYPWFVCL-UHFFFAOYSA-N
CSID:8514018, http://www.chemspider.com/Chemical-Structure.8514018.html (accessed 04:09, Apr 18, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.09 (Adapted Stein & Brown method) Melting Pt (deg C): 292.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-018 (Modified Grain method) Subcooled liquid VP: 3.77E-015 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): 104.4 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -20.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4595 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5199 (weeks-months) Biowin4 (Primary Survey Model) : 3.8974 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3972 Biowin6 (MITI Non-Linear Model): 0.1527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4454 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): 5.03E-013 Pa (3.77E-015 mm Hg) Log Koa (Koawin est ): 22.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E+006 Octanol/air (Koa) model: 1.3E+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 = 65.6366 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.955 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.763E+004 Log Koc: 4.576 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 = 1.365 (BCF = 23.18) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 2.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.029E+018 hours (2.095E+017 days) Half-Life from Model Lake : 5.486E+019 hours (2.286E+018 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 9.03e-007 3.91 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight