Try beta.chemspider
- 9 of 9 defined stereocentres
Tris[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] borate
B(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)(O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C
InChI=1S/C30H57BO3/c1-19(2)25-13-10-22(7)16-28(25)32-31(33-29-17-23(8)11-14-26(29)20(3)4)34-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,29-,30-/m1/s1
APDCUDTVQNGARJ-YABOVECJSA-N
CSID:92531, http://www.chemspider.com/Chemical-Structure.92531.html (accessed 14:30, Jun 14, 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) = 10.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.35 (Adapted Stein & Brown method) Melting Pt (deg C): 158.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-008 (Modified Grain method) Subcooled liquid VP: 7.58E-007 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): 2.206e-006 log Kow used: 10.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034669 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]: 9.267E-003 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) : 0.5206 Biowin2 (Non-Linear Model) : 0.0228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1460 (months ) Biowin4 (Primary Survey Model) : 3.1601 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5645 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1027 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): 0.000101 Pa (7.58E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0297 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.517 Mackay model : 0.704 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.7279 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.355 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.427E+009 Log Koc: 9.155 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 = 0.506 (BCF = 3.206) log Kow used: 10.14 (estimated) Volatilization from Water: Henry LC: 0.00927 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.366 hours Half-Life from Model Lake : 208.9 hours (8.703 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0247 2.71 1000 Water 1.37 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.77e+003 hr
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