Try beta.chemspider
- 6 of 8 defined stereocentres
(1R,10S,13R,14S,16S,18R)-13-Formyl-14-methyl-8,15-diazahexacyclo[14.2.1.0~1,9~.0~2,7~.0~10,15~.0~12,17~]nonadeca-2,4,6,8-tetraen-18-yl acetate
C[C@H]1[C@@H](C2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=Nc6c5cccc6)OC(=O)C)C=O
InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12?,13-,16-,17-,18?,20+,21+/m0/s1
GDXJMOGWONJRHL-HWUILILVSA-N
CSID:399181, http://www.chemspider.com/Chemical-Structure.399181.html (accessed 03:18, Jun 5, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.79 (Adapted Stein & Brown method) Melting Pt (deg C): 184.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 8.31E-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): 1720 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.772E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -11.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6503 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1204 (months ) Biowin4 (Primary Survey Model) : 3.3263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5678 Biowin6 (MITI Non-Linear Model): 0.0598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7833 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): 0.000111 Pa (8.31E-007 mm Hg) Log Koa (Koawin est ): 12.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0271 Octanol/air (Koa) model: 1.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.494 Mackay model : 0.684 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.0918 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.764 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5373 Log Koc: 3.730 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.708 (BCF = 5.11) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 2.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.664E+009 hours (1.943E+008 days) Half-Life from Model Lake : 5.088E+010 hours (2.12E+009 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 4.29e-006 1.53 1000 Water 27 1.44e+003 1000 Soil 72.9 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.74e+003 hr
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