- Double-bond stereo
- 2 of 2 defined stereocentres
(1S,9Z,12Z,14S)-2,2-Bis[(benzyloxy)methyl]-4-azatricyclo[11.2.2.0~4,14~]heptadeca-9,12-diene
O(Cc1ccccc1)CC3([C@@H]4C[C@H]2\C(=C/C\C=C/CCCCN2C3)CC4)COCc5ccccc5
InChI=1S/C32H41NO2/c1-2-4-12-20-33-24-32(25-34-22-27-13-7-5-8-14-27,26-35-23-28-15-9-6-10-16-28)30-19-18-29(17-11-3-1)31(33)21-30/h1,3,5-10,13-17,30-31H,2,4,11-12,18-26H2/b3-1-,29-17-/t30-,31-/m0/s1
DETBEOYDKLJZCO-UFEVHPNFSA-N
CSID:9736665, http://www.chemspider.com/Chemical-Structure.9736665.html (accessed 05:50, Mar 29, 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) = 7.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.76 (Adapted Stein & Brown method) Melting Pt (deg C): 236.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 0.003329 log Kow used: 7.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.363E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (KowWin est) Log Kaw used: -8.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3047 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7166 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7161 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4148 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7899 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 15.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 1.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.6091 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.194 Min Reaction With Nitrate Radicals May Be Important! 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 : 8.574E+006 Log Koc: 6.933 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 = 3.938 (BCF = 8672) log Kow used: 7.64 (estimated) Volatilization from Water: Henry LC: 1.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.104E+006 hours (2.96E+005 days) Half-Life from Model Lake : 7.75E+007 hours (3.229E+006 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00138 0.312 1000 Water 0.77 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.06e+004 hr
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