Try beta.chemspider
- 8 of 8 defined stereocentres
4-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}methyl)benzoic acid
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCc5ccc(cc5)C(=O)O)C
InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22-,23-/m1/s1
UVNHKOOJXSALHN-ILQPJIFQSA-N
CSID:8517407, http://www.chemspider.com/Chemical-Structure.8517407.html (accessed 06:00, Jul 1, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.04 (Adapted Stein & Brown method) Melting Pt (deg C): 218.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-010 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.2516 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -12.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6848 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9120 (months ) Biowin4 (Primary Survey Model) : 2.9156 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1157 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2097 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): 1.81E-006 Pa (1.36E-008 mm Hg) Log Koa (Koawin est ): 17.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65 Octanol/air (Koa) model: 8.77E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6392 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.694 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 494.9 Log Koc: 2.694 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: 4.65 (estimated) Volatilization from Water: Henry LC: 3.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.914E+011 hours (1.631E+010 days) Half-Life from Model Lake : 4.27E+012 hours (1.779E+011 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 1.24e-006 5.39 1000 Water 7.31 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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