Try beta.chemspider
- 3 of 3 defined stereocentres
(4bR,5S,11bS)-1,2-Dimethoxy-12-methyl-4b,5,6,11b,12,13-hexahydro[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
CN1Cc2c(ccc(c2OC)OC)[C@@H]3[C@H]1c4cc5c(cc4C[C@@H]3O)OCO5
InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1
MADYLZJCRKUBIK-RYGJVYDSSA-N
CSID:144306, http://www.chemspider.com/Chemical-Structure.144306.html (accessed 16:42, May 23, 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) = -0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.09 (Adapted Stein & Brown method) Melting Pt (deg C): 200.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method) Subcooled liquid VP: 1.23E-009 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): 8.556e+004 log Kow used: -0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.969E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (KowWin est) Log Kaw used: -15.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6824 Biowin2 (Non-Linear Model) : 0.7527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9530 (months ) Biowin4 (Primary Survey Model) : 3.2393 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2090 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7076 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 15.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.1073 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.746 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1186 Log Koc: 3.074 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: -0.30 (estimated) Volatilization from Water: Henry LC: 8.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286E+014 hours (5.36E+012 days) Half-Life from Model Lake : 1.403E+015 hours (5.847E+013 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 9.72e-008 1.49 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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