Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,12R,13R)-4,5-Dimethoxy-12-(2-methoxyphenyl)-6-methyl-16-oxa-7-azatetracyclo[11.2.1.0~2,11~.0~3,8~]hexadeca-2(11),3,5,7,9-pentaen-12-ol
Cc1c(c(c2c(n1)ccc3c2[C@@H]4CC[C@H]([C@@]3(c5ccccc5OC)O)O4)OC)OC
InChI=1S/C24H25NO5/c1-13-22(28-3)23(29-4)21-16(25-13)10-9-15-20(21)18-11-12-19(30-18)24(15,26)14-7-5-6-8-17(14)27-2/h5-10,18-19,26H,11-12H2,1-4H3/t18-,19+,24-/m0/s1
XHNIIQKOPPYGRE-GLDPYIMESA-N
CSID:9570575, http://www.chemspider.com/Chemical-Structure.9570575.html (accessed 02:39, Jul 4, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.04 (Adapted Stein & Brown method) Melting Pt (deg C): 227.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method) Subcooled liquid VP: 2.08E-011 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): 5.673 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -16.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4727 Biowin2 (Non-Linear Model) : 0.3525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8287 (months ) Biowin4 (Primary Survey Model) : 3.2595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2888 Biowin6 (MITI Non-Linear Model): 0.0361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5719 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): 2.77E-009 Pa (2.08E-011 mm Hg) Log Koa (Koawin est ): 20.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 2.98E+007 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 = 275.0866 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.995 Min 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 : 1.923E+004 Log Koc: 4.284 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 = 1.722 (BCF = 52.69) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 2.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.147E+015 hours (1.728E+014 days) Half-Life from Model Lake : 4.524E+016 hours (1.885E+015 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 9.09e-008 0.933 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.362 1.3e+004 0 Persistence Time: 2.74e+003 hr
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