Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,9S,13R)-10,13-Dimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol
C[C@@H]1[C@H]2CCN([C@H]1Cc3c2cc(cc3)O)C
InChI=1S/C14H19NO/c1-9-12-5-6-15(2)14(9)7-10-3-4-11(16)8-13(10)12/h3-4,8-9,12,14,16H,5-7H2,1-2H3/t9-,12-,14+/m1/s1
SVPZRQDNNLAJMW-IUPBHXKESA-N
CSID:4955912, http://www.chemspider.com/Chemical-Structure.4955912.html (accessed 09:49, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.01 (Adapted Stein & Brown method) Melting Pt (deg C): 111.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-006 (Modified Grain method) Subcooled liquid VP: 8.83E-006 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): 294.1 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.215E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5976 Biowin2 (Non-Linear Model) : 0.2346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6241 (weeks-months) Biowin4 (Primary Survey Model) : 3.3757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2578 Biowin6 (MITI Non-Linear Model): 0.0416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7274 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): 0.00118 Pa (8.83E-006 mm Hg) Log Koa (Koawin est ): 8.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00255 Octanol/air (Koa) model: 0.000157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0843 Mackay model : 0.169 Octanol/air (Koa) model: 0.0124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.7338 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.285 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.203750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.353 Hrs Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389 Log Koc: 2.590 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 = 1.178 (BCF = 15.06) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.22E+004 hours (3425 days) Half-Life from Model Lake : 8.969E+005 hours (3.737E+004 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.0242 0.63 1000 Water 22 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.162 8.1e+003 0 Persistence Time: 1.04e+003 hr
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