Try beta.chemspider
- 8 of 10 defined stereocentres
(1R,2R,7R,8R,9R,13R,16S,17R)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylene-11-azahexacyclo[7.7.2.1~5,8~.0~1,10~.0~2,8~.0~13,17~]nonadecan-4-one
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1
CBOSLVQFGANWTL-QRRROUAOSA-N
CSID:10254833, http://www.chemspider.com/Chemical-Structure.10254833.html (accessed 22:07, Jun 15, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.52 (Adapted Stein & Brown method) Melting Pt (deg C): 194.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-011 (Modified Grain method) Subcooled liquid VP: 9.8E-010 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): 392.6 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 385.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.941E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -11.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1446 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8154 (months ) Biowin4 (Primary Survey Model) : 2.8203 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4747 Biowin6 (MITI Non-Linear Model): 0.0277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0920 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): 1.31E-007 Pa (9.8E-010 mm Hg) Log Koa (Koawin est ): 14.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23 Octanol/air (Koa) model: 77.6 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 = 123.9027 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 327.2 Log Koc: 2.515 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 = 1.248 (BCF = 17.71) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.225E+010 hours (1.761E+009 days) Half-Life from Model Lake : 4.609E+011 hours (1.921E+010 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.000174 1.9 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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