Try beta.chemspider
- 4 of 6 defined stereocentres
9-[(1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-3-yl]-9-borabicyclo[3.3.1]nonane
B1(C2CCCC1CCC2)[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C
InChI=1S/C18H31B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17H,4-11H2,1-3H3/t12-,13-,14?,15?,16+,17-/m1/s1
VCDGSBJCRYTLNU-AZWGFFAPSA-N
CSID:17206399, http://www.chemspider.com/Chemical-Structure.17206399.html (accessed 11:34, 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) = 7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.22 (Adapted Stein & Brown method) Melting Pt (deg C): 71.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0013 (Modified Grain method) Subcooled liquid VP: 0.00354 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): 0.007567 log Kow used: 7.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020058 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]: 5.838E-002 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) : 0.4407 Biowin2 (Non-Linear Model) : 0.0846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4163 (weeks-months) Biowin4 (Primary Survey Model) : 3.3217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2452 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4603 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): 0.472 Pa (0.00354 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00023 Mackay model : 0.000508 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9531 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.433 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.853E+005 Log Koc: 5.455 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 = 4.054 (BCF = 1.134e+004) log Kow used: 7.55 (estimated) Volatilization from Water: Henry LC: 0.0584 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.656 hours Half-Life from Model Lake : 152.8 hours (6.367 days) Removal In Wastewater Treatment: Total removal: 94.16 percent Total biodegradation: 0.76 percent Total sludge adsorption: 92.21 percent Total to Air: 1.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.127 8.87 1000 Water 1.96 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.03e+003 hr
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