Try beta.chemspider
- 8 of 8 defined stereocentres
(1R,4R,5R,7R,9R,10S,13R,15S)-7,15-Dihydroxy-9-methyl-14-methylenetetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-5-carboxylic acid
O=C(O)[C@H]4[C@H]3CC[C@@]21C[C@H](\C(=C)[C@@H]1O)CC[C@H]2[C@]3(C)C[C@H](O)C4
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1
YRHWUYVCCPXYMB-JIMOHSCASA-N
CSID:9220604, http://www.chemspider.com/Chemical-Structure.9220604.html (accessed 02:16, Apr 27, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.62 (Adapted Stein & Brown method) Melting Pt (deg C): 192.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-011 (Modified Grain method) Subcooled liquid VP: 1.39E-009 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): 31.79 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 214.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.249E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -9.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6173 Biowin2 (Non-Linear Model) : 0.1082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7514 (weeks ) Biowin4 (Primary Survey Model) : 3.7230 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6231 Biowin6 (MITI Non-Linear Model): 0.1384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2101 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 13.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 4.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.6674 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.448 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.37 Log Koc: 1.573 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 = 0.500 (BCF = 3.162) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 3.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.482E+008 hours (1.451E+007 days) Half-Life from Model Lake : 3.798E+009 hours (1.583E+008 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.0357 2.57 1000 Water 17.5 360 1000 Soil 81.9 720 1000 Sediment 0.574 3.24e+003 0 Persistence Time: 714 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight