Try beta.chemspider
- 1 of 9 defined stereocentres
(13S)-5-Methyl-6-(6-methyl-2-heptanyl)-17-oxa-18-azapentacyclo[14.3.1.0~1,13~.0~2,10~.0~5,9~]icos-18-ene
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC[C@@H]4C35CC(CC4)ON=C5)C
InChI=1S/C27H45NO/c1-18(2)6-5-7-19(3)23-12-13-24-22-11-9-20-8-10-21-16-27(20,17-28-29-21)25(22)14-15-26(23,24)4/h17-25H,5-16H2,1-4H3/t19?,20-,21?,22?,23?,24?,25?,26?,27?/m1/s1
HDHGWPLBZGZAAW-GYKWSAHYSA-N
CSID:10014545, http://www.chemspider.com/Chemical-Structure.10014545.html (accessed 00:10, Apr 26, 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) = 8.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.80 (Adapted Stein & Brown method) Melting Pt (deg C): 169.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-008 (Modified Grain method) Subcooled liquid VP: 1.55E-006 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): 6.792e-005 log Kow used: 8.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7607e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.895E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.96 (KowWin est) Log Kaw used: 0.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1894 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8917 (months ) Biowin4 (Primary Survey Model) : 2.9642 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0284 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2084 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): 0.000207 Pa (1.55E-006 mm Hg) Log Koa (Koawin est ): 8.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0145 Octanol/air (Koa) model: 0.000195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.344 Mackay model : 0.537 Octanol/air (Koa) model: 0.0154 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.2952 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.185 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.083E+008 Log Koc: 8.035 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 = 2.118 (BCF = 131.2) log Kow used: 8.97 (estimated) Volatilization from Water: Henry LC: 0.0281 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.082 hours Half-Life from Model Lake : 190.3 hours (7.931 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0529 6.37 1000 Water 1.37 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.82e+003 hr
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