Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,9R,13R)-1,13-Diethyl-10-(3-furylmethyl)-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol
CC[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(CCN2Cc4ccoc4)CC)O
InChI=1S/C21H27NO2/c1-3-18-20-11-16-5-6-17(23)12-19(16)21(18,4-2)8-9-22(20)13-15-7-10-24-14-15/h5-7,10,12,14,18,20,23H,3-4,8-9,11,13H2,1-2H3/t18-,20+,21+/m0/s1
HEYXXBUDMDVUNQ-CEWLAPEOSA-N
CSID:2299209, http://www.chemspider.com/Chemical-Structure.2299209.html (accessed 02:28, Apr 27, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.79 (Adapted Stein & Brown method) Melting Pt (deg C): 181.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-010 (Modified Grain method) Subcooled liquid VP: 1.73E-008 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): 0.5133 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30001 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 : 1.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.404E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -7.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3621 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1730 (months ) Biowin4 (Primary Survey Model) : 3.0662 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0591 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3427 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): 2.31E-006 Pa (1.73E-008 mm Hg) Log Koa (Koawin est ): 12.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3 Octanol/air (Koa) model: 0.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 438.9965 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.543 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.275E+004 Log Koc: 4.722 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 = 3.113 (BCF = 1297) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.334E+005 hours (2.223E+004 days) Half-Life from Model Lake : 5.82E+006 hours (2.425E+005 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.0119 0.561 1000 Water 9.16 1.44e+003 1000 Soil 65.8 2.88e+003 1000 Sediment 25.1 1.3e+004 0 Persistence Time: 2.17e+003 hr
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