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N-(9-Borabicyclo[3.3.1]non-9-yl)-N,N'-dimethyl-1,8-naphthalenediamine
B3(N(c2c1c(NC)cccc1ccc2)C)C4CCCC3CCC4
InChI=1S/C20H27BN2/c1-22-18-13-3-7-15-8-4-14-19(20(15)18)23(2)21-16-9-5-10-17(21)12-6-11-16/h3-4,7-8,13-14,16-17,22H,5-6,9-12H2,1-2H3
SLELJGOOIXHMJT-UHFFFAOYSA-N
CSID:8718053, http://www.chemspider.com/Chemical-Structure.8718053.html (accessed 06:10, Jul 6, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.88 (Adapted Stein & Brown method) Melting Pt (deg C): 152.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-007 (Modified Grain method) Subcooled liquid VP: 4.27E-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): 0.1368 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42621 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]: 6.333E-007 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) : 0.3680 Biowin2 (Non-Linear Model) : 0.0374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3874 (weeks-months) Biowin4 (Primary Survey Model) : 3.2975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1633 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8146 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): 0.000569 Pa (4.27E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00527 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.297 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.8130 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.394E+006 Log Koc: 6.379 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 = 3.733 (BCF = 5405) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 6.33E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1620 hours (67.48 days) Half-Life from Model Lake : 1.782E+004 hours (742.3 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0249 1.17 1000 Water 5.36 900 1000 Soil 40.1 1.8e+003 1000 Sediment 54.6 8.1e+003 0 Persistence Time: 2.19e+003 hr
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