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2,2-Dimethyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
B1(OC(C(O1)(C)C)(C)C)c2ccccc2NC(=O)C(C)(C)C
InChI=1S/C17H26BNO3/c1-15(2,3)14(20)19-13-11-9-8-10-12(13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20)
RRMWKQYLEOBFNW-UHFFFAOYSA-N
CSID:16498138, http://www.chemspider.com/Chemical-Structure.16498138.html (accessed 21:31, Apr 25, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.08 (Adapted Stein & Brown method) Melting Pt (deg C): 172.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-007 (Modified Grain method) Subcooled liquid VP: 3.56E-006 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): 61.31 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 809.3 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]: 6.833E-010 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) : 0.2616 Biowin2 (Non-Linear Model) : 0.0224 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8385 (months ) Biowin4 (Primary Survey Model) : 3.1554 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1753 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6732 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): 0.000475 Pa (3.56E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00632 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.186 Mackay model : 0.336 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9117 E-12 cm3/molecule-sec Half-Life = 0.672 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.066 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.09E+004 Log Koc: 4.320 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 = 1.358 (BCF = 22.82) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 6.83E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.492E+006 hours (6.217E+004 days) Half-Life from Model Lake : 1.628E+007 hours (6.782E+005 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.00477 16.1 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.156 1.3e+004 0 Persistence Time: 2.48e+003 hr
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