Try beta.chemspider
{3-[(Butylcarbamoyl)(methyl)amino]phenyl}boronic acid
O=C(N(c1cccc(B(O)O)c1)C)NCCCC
InChI=1S/C12H19BN2O3/c1-3-4-8-14-12(16)15(2)11-7-5-6-10(9-11)13(17)18/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,14,16)
RBQXDMZHXSTPQA-UHFFFAOYSA-N
CSID:9847966, http://www.chemspider.com/Chemical-Structure.9847966.html (accessed 18:40, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.13 (Adapted Stein & Brown method) Melting Pt (deg C): 202.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-012 (Modified Grain method) Subcooled liquid VP: 2.95E-010 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): 329.5 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6648e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.935E-015 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) : 0.7369 Biowin2 (Non-Linear Model) : 0.7860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9448 (weeks ) Biowin4 (Primary Survey Model) : 3.7560 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1500 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0555 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): 3.93E-008 Pa (2.95E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.3 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 = 21.6934 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.917 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 : 1683 Log Koc: 3.226 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 = 0.973 (BCF = 9.397) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 3.94E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.353E+011 hours (9.804E+009 days) Half-Life from Model Lake : 2.567E+012 hours (1.07E+011 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.000297 11.8 1000 Water 21.1 360 1000 Soil 78.8 720 1000 Sediment 0.091 3.24e+003 0 Persistence Time: 727 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight