Try beta.chemspider
- Charge
- Double-bond stereo
- 4 of 6 defined stereocentres
(1S,9R,10S,12S,13Z,15S)-13-Ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.0~1,9~.0~2,7~.0~9,15~]octadeca-2,4,6-triene
C/C=C/1\C[N@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)Nc5c4cccc5)C
InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4+/t16-,18-,20?,21-,22-,24?/m0/s1
AFJPGVUCVDCFPM-XWHOHLQISA-N
CSID:4884660, http://www.chemspider.com/Chemical-Structure.4884660.html (accessed 06:05, Apr 24, 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) = -1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.20 (Adapted Stein & Brown method) Melting Pt (deg C): 286.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-019 (Modified Grain method) Subcooled liquid VP: 3.97E-016 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): 4.183e+004 log Kow used: -1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.990E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.22 (KowWin est) Log Kaw used: -20.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2701 Biowin2 (Non-Linear Model) : 0.0382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0361 (months ) Biowin4 (Primary Survey Model) : 3.2107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4607 Biowin6 (MITI Non-Linear Model): 0.0963 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5139 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): 5.29E-014 Pa (3.97E-016 mm Hg) Log Koa (Koawin est ): 19.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E+007 Octanol/air (Koa) model: 2.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.0435 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.733 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.37 Log Koc: 1.993 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.077E-008 L/mol-sec Kb Half-Life at pH 8: 1.058E+006 years Kb Half-Life at pH 7: 1.058E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.22 (estimated) Volatilization from Water: Henry LC: 1.32E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.709E+018 hours (3.629E+017 days) Half-Life from Model Lake : 9.5E+019 hours (3.958E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.19e-006 0.445 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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