Try beta.chemspider
- 5 of 5 defined stereocentres
(4S,4aR,5S,8R,8aS)-4-(Dodecanoyloxy)-5-methyl-7-oxo-8-(3-oxo-1-propen-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid
CCCCCCCCCCCC(=O)O[C@H]1CC(=C[C@H]2[C@H]1[C@H](CC(=O)[C@H]2C(=C)C=O)C)C(=O)O
InChI=1S/C27H40O6/c1-4-5-6-7-8-9-10-11-12-13-24(30)33-23-16-20(27(31)32)15-21-25(19(3)17-28)22(29)14-18(2)26(21)23/h15,17-18,21,23,25-26H,3-14,16H2,1-2H3,(H,31,32)/t18-,21+,23-,25-,26+/m0/s1
QOCSUDZAEHIAAQ-JTASUKCGSA-N
CSID:167206, http://www.chemspider.com/Chemical-Structure.167206.html (accessed 15:36, Apr 23, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.41 (Adapted Stein & Brown method) Melting Pt (deg C): 245.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-012 (Modified Grain method) Subcooled liquid VP: 4.6E-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): 0.01576 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Esters-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.268E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1750 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9843 (weeks ) Biowin4 (Primary Survey Model) : 4.2412 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0111 Biowin6 (MITI Non-Linear Model): 0.6528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4451 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): 6.13E-008 Pa (4.6E-010 mm Hg) Log Koa (Koawin est ): 18.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.9 Octanol/air (Koa) model: 8.26E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.1515 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.176 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.575750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.631 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 : 3262 Log Koc: 3.514 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.613E-004 L/mol-sec Kb Half-Life at pH 8: 33.212 years Kb Half-Life at pH 7: 332.118 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 1.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.065E+011 hours (4.437E+009 days) Half-Life from Model Lake : 1.162E+012 hours (4.84E+010 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.000362 1.43 1000 Water 5.09 360 1000 Soil 46.8 720 1000 Sediment 48.1 3.24e+003 0 Persistence Time: 1.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight