Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,3R,5R)-1-[(Dimethylamino)methyl]-8-oxabicyclo[3.2.1]oct-6-en-3-ol
O[C@H]2C[C@@]\1(O[C@@H](/C=C/1)C2)CN(C)C
InChI=1S/C10H17NO2/c1-11(2)7-10-4-3-9(13-10)5-8(12)6-10/h3-4,8-9,12H,5-7H2,1-2H3/t8-,9+,10-/m1/s1
UGZRZIIWQGWGKL-KXUCPTDWSA-N
CSID:5413839, http://www.chemspider.com/Chemical-Structure.5413839.html (accessed 01:22, Jul 5, 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) = -0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.96 (Adapted Stein & Brown method) Melting Pt (deg C): 61.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00044 (Modified Grain method) Subcooled liquid VP: 0.000968 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): 9.472e+005 log Kow used: -0.29 (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 Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.120E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.29 (KowWin est) Log Kaw used: -10.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0825 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4786 (weeks-months) Biowin4 (Primary Survey Model) : 3.2616 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4393 Biowin6 (MITI Non-Linear Model): 0.1724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1388 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): 0.129 Pa (0.000968 mm Hg) Log Koa (Koawin est ): 9.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E-005 Octanol/air (Koa) model: 0.00167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000839 Mackay model : 0.00186 Octanol/air (Koa) model: 0.118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.4935 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.711 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.29 (estimated) Volatilization from Water: Henry LC: 1.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.307E+008 hours (1.795E+007 days) Half-Life from Model Lake : 4.699E+009 hours (1.958E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 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 2.57e-005 1.34 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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