Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2S,6R,8S)-4-Hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0~2,6~]decane
O1B(O[C@]2([C@@H]3C([C@H](C[C@@H]12)C3)(C)C)C)CCCCCC
InChI=1S/C16H29BO2/c1-5-6-7-8-9-17-18-14-11-12-10-13(15(12,2)3)16(14,4)19-17/h12-14H,5-11H2,1-4H3/t12-,13-,14+,16-/m0/s1
ZJCSBCNNPIUCRZ-AYDFFVQHSA-N
CSID:9532453, http://www.chemspider.com/Chemical-Structure.9532453.html (accessed 01:57, May 16, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.11 (Adapted Stein & Brown method) Melting Pt (deg C): 84.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00107 (Modified Grain method) Subcooled liquid VP: 0.00394 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): 4.376 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0511 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]: 8.501E-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) : 0.3623 Biowin2 (Non-Linear Model) : 0.0874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4894 (weeks-months) Biowin4 (Primary Survey Model) : 3.4287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3868 Biowin6 (MITI Non-Linear Model): 0.1198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4601 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): 0.525 Pa (0.00394 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000206 Mackay model : 0.000457 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.3899 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.506E+005 Log Koc: 5.399 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 = 2.594 (BCF = 392.6) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 8.5E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 12.85 hours Half-Life from Model Lake : 276.5 hours (11.52 days) Removal In Wastewater Treatment: Total removal: 45.89 percent Total biodegradation: 0.42 percent Total sludge adsorption: 43.17 percent Total to Air: 2.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.294 5.53 1000 Water 12.9 900 1000 Soil 81 1.8e+003 1000 Sediment 5.84 8.1e+003 0 Persistence Time: 1.06e+003 hr
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