- 5 of 5 defined stereocentres
[(2R)-1-{[(1S,2R,3S,4S)-3-Aminobicyclo[2.2.1]hept-5-en-2-yl]carbonyl}-2-pyrrolidinyl]boronic acid
O=C(N1CCC[C@H]1B(O)O)[C@@H]3[C@@H]2\C=C/[C@H](C2)[C@@H]3N
InChI=1S/C12H19BN2O3/c14-11-8-4-3-7(6-8)10(11)12(16)15-5-1-2-9(15)13(17)18/h3-4,7-11,17-18H,1-2,5-6,14H2/t7-,8-,9+,10-,11+/m1/s1
CALQLUWXHWBBHP-NZFPMDFQSA-N
CSID:9622919, http://www.chemspider.com/Chemical-Structure.9622919.html (accessed 12:21, Apr 19, 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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.78 (Adapted Stein & Brown method) Melting Pt (deg C): 192.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-011 (Modified Grain method) Subcooled liquid VP: 1.28E-009 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): 1.176e+004 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.212E-016 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) : 0.9925 Biowin2 (Non-Linear Model) : 0.9630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6167 (weeks-months) Biowin4 (Primary Survey Model) : 3.7356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2815 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0157 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): 1.71E-007 Pa (1.28E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.6 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.2873 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2044 Log Koc: 3.310 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 = 0.500 (BCF = 3.162) log Kow used: 0.35 (estimated) Volatilization from Water: Henry LC: 6.21E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.49E+012 hours (6.21E+010 days) Half-Life from Model Lake : 1.626E+013 hours (6.775E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.58e-006 0.721 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 992 hr
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