Try beta.chemspider
- Charge
- 6 of 6 defined stereocentres
[(3aR,4aS,6aS,7R,9aS,9bR)-1,4a-Dimethyl-8-oxo-4a,5,6,6a,7,8,9a,9b-octahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-7-yl]-N,N-dimethylmethanaminium
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)[C@@H](C(=O)O4)C[NH+](C)C
InChI=1S/C17H25NO3/c1-10-5-8-17-13(10)14-11(6-7-16(17,2)21-17)12(9-18(3)4)15(19)20-14/h5,11-14H,6-9H2,1-4H3/p+1/t11-,12-,13+,14-,16-,17+/m0/s1
QPLBGBUETBAFIV-MYDCDKHLSA-O
CSID:10044891, http://www.chemspider.com/Chemical-Structure.10044891.html (accessed 17:10, May 20, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.11 (Adapted Stein & Brown method) Melting Pt (deg C): 142.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-006 (Modified Grain method) Subcooled liquid VP: 1.8E-005 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): 1.936e+004 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 519.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -7.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1375 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0077 (months ) Biowin4 (Primary Survey Model) : 3.0517 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4071 Biowin6 (MITI Non-Linear Model): 0.0541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5607 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): 0.0024 Pa (1.8E-005 mm Hg) Log Koa (Koawin est ): 8.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00125 Octanol/air (Koa) model: 0.000216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0432 Mackay model : 0.0909 Octanol/air (Koa) model: 0.017 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.4950 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.692 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): 0.0671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 851.5 Log Koc: 2.930 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 = 0.076 (BCF = 1.19) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 2.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.507E+006 hours (1.461E+005 days) Half-Life from Model Lake : 3.826E+007 hours (1.594E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00284 0.437 1000 Water 43.8 1.44e+003 1000 Soil 56.1 2.88e+003 1000 Sediment 0.094 1.3e+004 0 Persistence Time: 1.21e+003 hr
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