Try beta.chemspider
- 2 of 3 defined stereocentres
(11xi,13beta,14beta)-O~11~-Acetyl-13-methylchelidonine
CC(=O)OC1Cc2cc3c(cc2[C@H]4[C@@]1(c5ccc6c(c5CN4C)OCO6)C)OCO3
InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20?,22-,23+/m0/s1
PUHCFWFODBLSAP-XGELLPRESA-N
CSID:4474928, http://www.chemspider.com/Chemical-Structure.4474928.html (accessed 01:58, Apr 27, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.35 (Adapted Stein & Brown method) Melting Pt (deg C): 206.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81E-010 (Modified Grain method) Subcooled liquid VP: 5.73E-008 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): 1212 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -13.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4402 Biowin2 (Non-Linear Model) : 0.7696 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7075 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1962 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3696 Biowin6 (MITI Non-Linear Model): 0.0717 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0414 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): 7.64E-006 Pa (5.73E-008 mm Hg) Log Koa (Koawin est ): 15.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.393 Octanol/air (Koa) model: 910 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.0224 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9997 Log Koc: 4.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.513 (BCF = 3.261) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 2.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.726E+012 hours (1.969E+011 days) Half-Life from Model Lake : 5.155E+013 hours (2.148E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.49e-008 1.57 1000 Water 35.2 4.32e+003 1000 Soil 64.7 8.64e+003 1000 Sediment 0.0968 3.89e+004 0 Persistence Time: 2.17e+003 hr
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