Try beta.chemspider
- 8 of 8 defined stereocentres
Bis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borinic acid
B([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)([C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)O
InChI=1S/C20H35BO/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18,22H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
HJYJVXHFKOXSNB-VMAIWCPRSA-N
CSID:9997428, http://www.chemspider.com/Chemical-Structure.9997428.html (accessed 18:34, Aug 7, 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) = 8.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.41 (Adapted Stein & Brown method) Melting Pt (deg C): 125.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-007 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 0.001529 log Kow used: 8.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049782 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]: 5.619E-005 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) : 0.2358 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1069 (months ) Biowin4 (Primary Survey Model) : 3.1047 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1289 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4743 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): 0.000287 Pa (2.15E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0105 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.274 Mackay model : 0.456 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4795 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.467 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.052E+006 Log Koc: 6.022 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 = 3.345 (BCF = 2213) log Kow used: 8.07 (estimated) Volatilization from Water: Henry LC: 5.62E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 19.89 hours Half-Life from Model Lake : 362.8 hours (15.12 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0833 10.9 1000 Water 1.38 1.44e+003 1000 Soil 31.4 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.85e+003 hr
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