Try beta.chemspider
{4-[Bis(4-methoxyphenyl)amino]phenyl}boronic acid
O(c3ccc(N(c1ccc(B(O)O)cc1)c2ccc(OC)cc2)cc3)C
InChI=1S/C20H20BNO4/c1-25-19-11-7-17(8-12-19)22(18-9-13-20(26-2)14-10-18)16-5-3-15(4-6-16)21(23)24/h3-14,23-24H,1-2H3
HDVVFJKYLNSKOG-UHFFFAOYSA-N
CSID:8745169, http://www.chemspider.com/Chemical-Structure.8745169.html (accessed 20:37, Aug 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.24 (Adapted Stein & Brown method) Melting Pt (deg C): 231.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-014 (Modified Grain method) Subcooled liquid VP: 3.11E-012 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): 0.396 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.170E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6399 Biowin2 (Non-Linear Model) : 0.5802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0565 (months ) Biowin4 (Primary Survey Model) : 3.2102 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0783 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1870 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): 4.15E-010 Pa (3.11E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9392 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 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 : 1.859E+005 Log Koc: 5.269 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 = 3.086 (BCF = 1219) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 2.17E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.042E+010 hours (2.101E+009 days) Half-Life from Model Lake : 5.501E+011 hours (2.292E+010 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.0156 1.27 1000 Water 8.13 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 20.8 1.3e+004 0 Persistence Time: 2.54e+003 hr
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