- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl 10-hydroxy-2,16-didehydrocur-19-en-17-oate
C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc5c4cc(cc5)O)C(=O)OC
InChI=1S/C20H22N2O3/c1-3-11-10-22-7-6-20-14-8-12(23)4-5-15(14)21-18(20)17(19(24)25-2)13(11)9-16(20)22/h3-5,8,13,16,21,23H,6-7,9-10H2,1-2H3/b11-3-/t13-,16-,20+/m0/s1
BVYFBTHLXBZJTR-ZQUMFQRDSA-N
CSID:20142956, http://www.chemspider.com/Chemical-Structure.20142956.html (accessed 20:06, Apr 19, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.05 (Adapted Stein & Brown method) Melting Pt (deg C): 193.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-010 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 1089 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 245.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.006E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -13.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2530 Biowin2 (Non-Linear Model) : 0.0644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0438 (months ) Biowin4 (Primary Survey Model) : 3.0769 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0709 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5184 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): 5.83E-006 Pa (4.37E-008 mm Hg) Log Koa (Koawin est ): 16.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.515 Octanol/air (Koa) model: 2.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.4833 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.057 Min Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.966E+004 Log Koc: 4.472 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 = 0.947 (BCF = 8.852) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 3.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.299E+012 hours (1.374E+011 days) Half-Life from Model Lake : 3.599E+013 hours (1.499E+012 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 5.97e-008 0.374 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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