Try beta.chemspider
- 4 of 4 defined stereocentres
Dimethyl (7beta,10alpha)-7-hydroxy-15,16-dimethoxy-3,8-dioxo-1,2-didehydroerythrinan-6,10-dicarboxylate
O=C4\C=C/[C@@]3(C(=O)OC)[C@@H](O)C(=O)N2[C@H](C(=O)OC)Cc1c(cc(OC)c(OC)c1)[C@@]23C4
InChI=1S/C22H23NO9/c1-29-15-8-11-7-14(19(27)31-3)23-18(26)17(25)21(20(28)32-4)6-5-12(24)10-22(21,23)13(11)9-16(15)30-2/h5-6,8-9,14,17,25H,7,10H2,1-4H3/t14-,17-,21-,22+/m0/s1
ALNLUACIVOITFY-HDPQYILWSA-N
CSID:8564245, http://www.chemspider.com/Chemical-Structure.8564245.html (accessed 08:26, 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) = -1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.77 (Adapted Stein & Brown method) Melting Pt (deg C): 245.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-015 (Modified Grain method) Subcooled liquid VP: 1.31E-012 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): 1.225e+004 log Kow used: -1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3473.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.560E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.04 (KowWin est) Log Kaw used: -18.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2102 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9632 (months ) Biowin4 (Primary Survey Model) : 3.7545 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0250 Biowin6 (MITI Non-Linear Model): 0.7219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7787 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): 1.75E-010 Pa (1.31E-012 mm Hg) Log Koa (Koawin est ): 17.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+004 Octanol/air (Koa) model: 2.91E+004 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 = 123.4963 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.04 (estimated) Volatilization from Water: Henry LC: 1.88E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.573E+016 hours (2.739E+015 days) Half-Life from Model Lake : 7.17E+017 hours (2.988E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.45e-007 2.05 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight