Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
Methyl (2R,3S,6S,7R)-3-[(2E)-1-acetoxy-5,6-dihydroxy-6-methyl-2-hepten-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate
CC(=O)OC/C(=C/CC(C(C)(C)O)O)/[C@H]1CC[C@]2(CC(=CC[C@H]2O)[C@@H]1C(=O)OC)C
InChI=1S/C23H36O7/c1-14(24)30-13-16(7-8-18(25)22(2,3)28)17-10-11-23(4)12-15(6-9-19(23)26)20(17)21(27)29-5/h6-7,17-20,25-26,28H,8-13H2,1-5H3/b16-7-/t17-,18?,19-,20+,23+/m1/s1
SKUXBRSPQCLBOB-UIVDZBMSSA-N
CSID:9858006, http://www.chemspider.com/Chemical-Structure.9858006.html (accessed 00:50, Apr 29, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.20 (Adapted Stein & Brown method) Melting Pt (deg C): 194.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-013 (Modified Grain method) Subcooled liquid VP: 2.58E-011 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): 2.882 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.238E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -10.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8434 Biowin2 (Non-Linear Model) : 0.9807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4371 (weeks-months) Biowin4 (Primary Survey Model) : 3.6452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7730 Biowin6 (MITI Non-Linear Model): 0.3634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2436 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): 3.44E-009 Pa (2.58E-011 mm Hg) Log Koa (Koawin est ): 13.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 872 Octanol/air (Koa) model: 19.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.1314 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! 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 : 224 Log Koc: 2.350 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.139 days Kb Half-Life at pH 7: 231.387 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.891 (BCF = 77.79) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 7.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+009 hours (7.17E+007 days) Half-Life from Model Lake : 1.877E+010 hours (7.822E+008 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0107 0.249 1000 Water 18 900 1000 Soil 81 1.8e+003 1000 Sediment 0.94 8.1e+003 0 Persistence Time: 1.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight