Try beta.chemspider
- 6 of 7 defined stereocentres
[(1S,9S,10S,11S,12S,17S)-12-Ethyl-14-oxido-8,14-diazapentacyclo[9.5.2.0~1,9~.0~2,7~.0~14,17~]octadeca-2,4,6-trien-10-yl]methanol
CC[C@@H]1C[N+]2(CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO)[O-]
InChI=1S/C19H26N2O2/c1-2-12-10-21(23)8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14+,17+,18+,19-,21?/m1/s1
TWXSNNUYFGAFNA-IROWCEQYSA-N
CSID:9209558, http://www.chemspider.com/Chemical-Structure.9209558.html (accessed 00:06, Apr 24, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.83 (Adapted Stein & Brown method) Melting Pt (deg C): 267.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-017 (Modified Grain method) Subcooled liquid VP: 9.29E-015 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): 1.949e+004 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.280E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -21.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3384 Biowin2 (Non-Linear Model) : 0.0183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3150 (weeks-months) Biowin4 (Primary Survey Model) : 3.2603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1088 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7730 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): 1.24E-012 Pa (9.29E-015 mm Hg) Log Koa (Koawin est ): 21.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+006 Octanol/air (Koa) model: 6.5E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.2602 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1133 Log Koc: 3.054 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 = 0.500 (BCF = 3.162) log Kow used: -0.34 (estimated) Volatilization from Water: Henry LC: 4.22E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.464E+020 hours (1.027E+019 days) Half-Life from Model Lake : 2.688E+021 hours (1.12E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.05e-008 2.1 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 977 hr
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