Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (1R,2S,3S,5S)-8-allyl-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
COC(=O)[C@@H]1[C@H]2CC[C@H](N2CC=C)C[C@@H]1c3ccc(cc3)F
InChI=1S/C18H22FNO2/c1-3-10-20-14-8-9-16(20)17(18(21)22-2)15(11-14)12-4-6-13(19)7-5-12/h3-7,14-17H,1,8-11H2,2H3/t14-,15+,16+,17-/m0/s1
BNBZBLRBYOEGLO-HZMVEIRTSA-N
CSID:169527, http://www.chemspider.com/Chemical-Structure.169527.html (accessed 22:55, Apr 26, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.29 (Adapted Stein & Brown method) Melting Pt (deg C): 120.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-006 (Modified Grain method) Subcooled liquid VP: 7.11E-005 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): 52.85 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.990E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -6.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1833 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9324 (months ) Biowin4 (Primary Survey Model) : 3.2959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2739 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0458 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): 0.00948 Pa (7.11E-005 mm Hg) Log Koa (Koawin est ): 10.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000316 Octanol/air (Koa) model: 0.00593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0113 Mackay model : 0.0247 Octanol/air (Koa) model: 0.322 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.1481 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.490 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.031E+004 Log Koc: 4.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.324 (BCF = 211.1) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 8.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+005 hours (4929 days) Half-Life from Model Lake : 1.291E+006 hours (5.378E+004 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0261 2.64 1000 Water 10.4 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 2.62 1.3e+004 0 Persistence Time: 2.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight