Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (3beta,7beta,15alpha,16Z)-7-hydroxy-9-methoxy-16-(methoxymethylene)-1,2-didehydro-2,7-dihydrocorynan-17-oate
O=C(OC)/C(=C\OC)[C@@H]4C[C@@H]3\C2=N\c1cccc(OC)c1[C@]2(O)CCN3C[C@@H]4CC
InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13-/t14-,15+,18+,23+/m0/s1
RYENLSMHLCNXJT-GUIMTNJASA-N
CSID:8245944, http://www.chemspider.com/Chemical-Structure.8245944.html (accessed 04:43, Apr 25, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.41 (Adapted Stein & Brown method) Melting Pt (deg C): 212.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-012 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 166.5 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2631.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.995E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -14.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1198 Biowin2 (Non-Linear Model) : 0.0194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8897 (months ) Biowin4 (Primary Survey Model) : 3.1046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2003 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4942 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): 2.41E-008 Pa (1.81E-010 mm Hg) Log Koa (Koawin est ): 16.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 124 Octanol/air (Koa) model: 1.33E+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 = 126.0996 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 1633 Log Koc: 3.213 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.268 (BCF = 18.52) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 1.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.268E+012 hours (3.028E+011 days) Half-Life from Model Lake : 7.929E+013 hours (3.304E+012 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 6.33e-006 1.43 1000 Water 14 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.135 1.3e+004 0 Persistence Time: 2.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight