Try beta.chemspider
- Charge
- 5 of 5 defined stereocentres
(4bR,6aR,7S,10aR,10bR)-7-(Acetoxymethyl)-2-(carboxymethyl)-4b,7,10a-trimethyl-4b,5,6,6a,7,8,9,10,10a,10b,11,12-dodecahydronaphtho[2,1-f]isoquinolinium
CC(=O)OC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CCc4c3cc[n+](c4)CC(=O)O)C)C)C
InChI=1S/C25H35NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h9,13-14,20-21H,5-8,10-12,15-16H2,1-4H3/p+1/t20-,21-,23+,24-,25-/m0/s1
BNRAADDMBWUNTC-XPVPTZRYSA-O
CSID:10235483, http://www.chemspider.com/Chemical-Structure.10235483.html (accessed 05:35, Jun 1, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.96 (Adapted Stein & Brown method) Melting Pt (deg C): 214.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-010 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 0.2323 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.931E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -9.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2999 Biowin2 (Non-Linear Model) : 0.0602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0766 (months ) Biowin4 (Primary Survey Model) : 3.3353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4192 Biowin6 (MITI Non-Linear Model): 0.0885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1235 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): 2.91E-006 Pa (2.18E-008 mm Hg) Log Koa (Koawin est ): 14.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03 Octanol/air (Koa) model: 61.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5528 E-12 cm3/molecule-sec Half-Life = 0.496 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.955 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.125E+005 Log Koc: 5.051 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 1.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.11E+007 hours (3.379E+006 days) Half-Life from Model Lake : 8.847E+008 hours (3.686E+007 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.00305 11.9 1000 Water 5.45 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 24.5 1.3e+004 0 Persistence Time: 3.71e+003 hr
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