Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,2S)-6-Methoxy-3,3,14-trimethyl-7-oxo-2,3,7,14-tetrahydro-1H-benzo[b]pyrano[3,2-h]acridine-1,2-diyl diacetate
CC(=O)O[C@H]1[C@@H](C(OC2=CC(=C3C(=C12)N(C4=CC5=CC=CC=C5C=C4C3=O)C)OC)(C)C)OC(=O)C
InChI=1S/C28H27NO7/c1-14(30)34-26-23-21(36-28(3,4)27(26)35-15(2)31)13-20(33-6)22-24(23)29(5)19-12-17-10-8-7-9-16(17)11-18(19)25(22)32/h7-13,26-27H,1-6H3/t26-,27+/m1/s1
OASYWNFOHKQIGI-SXOMAYOGSA-N
CSID:9082352, http://www.chemspider.com/Chemical-Structure.9082352.html (accessed 02:48, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.89 (Adapted Stein & Brown method) Melting Pt (deg C): 251.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-013 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.01376 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.085E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -14.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7443 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7922 (months ) Biowin4 (Primary Survey Model) : 3.2900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4969 Biowin6 (MITI Non-Linear Model): 0.0701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3381 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): 2.59E-008 Pa (1.94E-010 mm Hg) Log Koa (Koawin est ): 18.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 116 Octanol/air (Koa) model: 1.54E+006 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 = 368.8891 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.876 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 : 4217 Log Koc: 3.625 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.444E-002 L/mol-sec Kb Half-Life at pH 8: 124.494 days Kb Half-Life at pH 7: 3.408 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.772 (BCF = 59.17) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 7.77E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.667E+013 hours (6.947E+011 days) Half-Life from Model Lake : 1.819E+014 hours (7.578E+012 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 2.75e-006 0.696 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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