Try beta.chemspider
- 8 of 8 defined stereocentres
(4R)-4-[(1S,3R,6R,7R,11S,12R,13S)-11-(2-Carboxyethyl)-13-(hydroxymethyl)-3,7,11,13-tetramethyl-9-oxo-14-oxatetracyclo[10.2.1.0~2,10~.0~3,7~]pentadec-2(10)-en-6-yl]pentanoic acid
O=C2\C4=C(/[C@]1([C@]([C@@H]([C@H](C)CCC(=O)O)CC1)(C)C2)C)[C@H]3O[C@]([C@H](C3)[C@]4(C)CCC(=O)O)(C)CO
InChI=1S/C27H40O7/c1-15(6-7-20(30)31)16-8-11-25(3)23-18-12-19(27(5,14-28)34-18)24(2,10-9-21(32)33)22(23)17(29)13-26(16,25)4/h15-16,18-19,28H,6-14H2,1-5H3,(H,30,31)(H,32,33)/t15-,16-,18+,19-,24+,25+,26-,27-/m1/s1
IABFUGDOHOVCEJ-MHSARYRJSA-N
CSID:9492489, http://www.chemspider.com/Chemical-Structure.9492489.html (accessed 20:28, May 21, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.28 (Adapted Stein & Brown method) Melting Pt (deg C): 267.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.13E-017 (Modified Grain method) Subcooled liquid VP: 4.18E-014 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): 2.539 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.255E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -19.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2515 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1555 (months ) Biowin4 (Primary Survey Model) : 3.4150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5221 Biowin6 (MITI Non-Linear Model): 0.0504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4391 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): 5.57E-012 Pa (4.18E-014 mm Hg) Log Koa (Koawin est ): 23.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38E+005 Octanol/air (Koa) model: 5.4E+010 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 = 135.9802 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1128 Log Koc: 3.052 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: 4.10 (estimated) Volatilization from Water: Henry LC: 1.4E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.13E+017 hours (3.804E+016 days) Half-Life from Model Lake : 9.96E+018 hours (4.15E+017 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 2.56e-007 0.975 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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