Try beta.chemspider
- 7 of 8 defined stereocentres
(4S,8R,9R,12S,13S,14S,16R)-14-Hydroxy-9-methoxy-7,7-dimethyl-17-methylene-3,10-dioxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~8,12~]nonadecane-2,18-dione
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)OC)[C@@H]4[C@H](C[C@H]5CC4(C(=O)C5=C)C(=O)O2)O)C
InChI=1S/C21H28O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-15,17,22H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15+,17+,20?,21-/m0/s1
ANNDQWYMQQILCQ-OAFDGUKCSA-N
CSID:143370, http://www.chemspider.com/Chemical-Structure.143370.html (accessed 08:20, Apr 26, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.57 (Adapted Stein & Brown method) Melting Pt (deg C): 209.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-012 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 692.1 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.582 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 : 1.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -14.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3384 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9913 (months ) Biowin4 (Primary Survey Model) : 3.1610 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6075 Biowin6 (MITI Non-Linear Model): 0.0721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5175 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): 3.91E-008 Pa (2.93E-010 mm Hg) Log Koa (Koawin est ): 15.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.8 Octanol/air (Koa) model: 1.29E+003 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 = 95.3493 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.346 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.473 (BCF = 2.972) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 1.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.376E+012 hours (3.074E+011 days) Half-Life from Model Lake : 8.047E+013 hours (3.353E+012 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 5.83e-006 2.42 1000 Water 34.2 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight