Try beta.chemspider
- Charge
- 7 of 7 defined stereocentres
(1'R,2'S,3S,5'S,6'S,8'R,11'S)-4'-Methyl-2-oxo-2'-vinyl-1,2-dihydrospiro[indole-3,7'-[9]oxa[4]azoniatetracyclo[6.3.1.0~2,6~.0~5,11~]dodecane]
C[NH+]1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)c6ccccc6NC5=O)C=C
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/p+1/t11-,13+,15+,16+,17-,19-,20-/m0/s1
NFYYATWFXNPTRM-QJICHLCESA-O
CSID:10033601, http://www.chemspider.com/Chemical-Structure.10033601.html (accessed 13:28, Apr 23, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.40 (Adapted Stein & Brown method) Melting Pt (deg C): 198.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-009 (Modified Grain method) Subcooled liquid VP: 1.52E-007 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): 625 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.527E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -13.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1163 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7448 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9834 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1047 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5770 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): 2.03E-005 Pa (1.52E-007 mm Hg) Log Koa (Koawin est ): 14.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.148 Octanol/air (Koa) model: 231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.2406 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 777.5 Log Koc: 2.891 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 = 0.347 (BCF = 2.224) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 5.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.764E+012 hours (7.35E+010 days) Half-Life from Model Lake : 1.924E+013 hours (8.018E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 3.65e-008 1.75 1000 Water 40.7 4.32e+003 1000 Soil 59.2 8.64e+003 1000 Sediment 0.0991 3.89e+004 0 Persistence Time: 1.92e+003 hr
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