Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (1R,5S,6R,9R,10S,16R,17R,20R)-9-(acetoxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.1~6,10~.0~1,9~.0~2,6~.0~16,19~]icosa-2,13(19)-diene-17-carboxylate
C[C@@H]1CN=C2[C@@]13CC[C@@]4([C@]25C[C@H]([C@@H]6C5=C(CC6)CC[C@@H]4[C@H]3O)C(=O)OC)COC(=O)C
InChI=1S/C25H33NO5/c1-13-11-26-22-24(13)9-8-23(12-31-14(2)27)18(20(24)28)7-5-15-4-6-16-17(21(29)30-3)10-25(22,23)19(15)16/h13,16-18,20,28H,4-12H2,1-3H3/t13-,16-,17-,18-,20-,23-,24+,25+/m1/s1
JVDVDUKDRSBISE-GWILNFDUSA-N
CSID:9070482, http://www.chemspider.com/Chemical-Structure.9070482.html (accessed 07:15, Apr 25, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.69 (Adapted Stein & Brown method) Melting Pt (deg C): 201.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-009 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): 0.004359 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.820E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -10.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4993 Biowin2 (Non-Linear Model) : 0.7398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0584 (months ) Biowin4 (Primary Survey Model) : 3.3579 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7623 Biowin6 (MITI Non-Linear Model): 0.2707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6657 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 16.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 1.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.6179 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.356E+004 Log Koc: 4.372 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: 200.700 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.417 (BCF = 2.611e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 1.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.145E+008 hours (2.561E+007 days) Half-Life from Model Lake : 6.704E+009 hours (2.793E+008 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.00245 0.437 1000 Water 1.64 1.44e+003 1000 Soil 37.6 2.88e+003 1000 Sediment 60.7 1.3e+004 0 Persistence Time: 5.04e+003 hr
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