Try beta.chemspider
N,N-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyrimidinamine
B1(OC(C(O1)(C)C)(C)C)c2cnc(nc2)N(C)C
InChI=1S/C12H20BN3O2/c1-11(2)12(3,4)18-13(17-11)9-7-14-10(15-8-9)16(5)6/h7-8H,1-6H3
RMPRVJCNMPFBCX-UHFFFAOYSA-N
CSID:17479126, http://www.chemspider.com/Chemical-Structure.17479126.html (accessed 20:04, Apr 24, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.25 (Adapted Stein & Brown method) Melting Pt (deg C): 109.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000128 (Modified Grain method) Subcooled liquid VP: 0.000865 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): 2324 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2507e+005 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]: 1.805E-008 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) : 0.0558 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9696 (months ) Biowin4 (Primary Survey Model) : 2.8934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0403 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5755 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): 0.115 Pa (0.000865 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000939 Mackay model : 0.00208 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8104 E-12 cm3/molecule-sec Half-Life = 2.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1019 Log Koc: 3.008 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 = 0.213 (BCF = 1.633) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 1.81E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.119E+004 hours (2133 days) Half-Life from Model Lake : 5.585E+005 hours (2.327E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.174 53.4 1000 Water 41.3 1.44e+003 1000 Soil 58.5 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight