Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(8,11-Dihydroxy-2-{(2S,3S)-2-methyl-3-[(1Z)-1-propen-1-yl]-2-oxiranyl}-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-5-yl)acetic acid
C/C=C\[C@H]1[C@@](O1)(C)c2cc(=O)c3c(cc4c(c3o2)C(=O)c5c(ccc(c5C4=O)O)O)CC(=O)O
InChI=1S/C25H18O9/c1-3-4-15-25(2,34-15)16-9-14(28)18-10(8-17(29)30)7-11-19(24(18)33-16)23(32)21-13(27)6-5-12(26)20(21)22(11)31/h3-7,9,15,26-27H,8H2,1-2H3,(H,29,30)/b4-3-/t15-,25-/m0/s1
MAUMGBVGKFVQCP-NAVFIMFESA-N
CSID:4943088, http://www.chemspider.com/Chemical-Structure.4943088.html (accessed 13:20, Apr 24, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.91 (Adapted Stein & Brown method) Melting Pt (deg C): 304.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-019 (Modified Grain method) Subcooled liquid VP: 6.42E-016 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): 0.1727 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Phenols-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.684E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -19.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5075 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2335 (months ) Biowin4 (Primary Survey Model) : 3.4243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2644 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1532 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): 8.56E-014 Pa (6.42E-016 mm Hg) Log Koa (Koawin est ): 24.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E+007 Octanol/air (Koa) model: 2.94E+011 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 = 111.0650 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.6650 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.082 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.875000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.875000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.982 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.318 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1044 Log Koc: 3.019 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.699E+009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 3.983E+008 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.004 seconds [cis-isomer] Ka Half-Life at pH 7: 0.017 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 4.68E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.69E+018 hours (1.121E+017 days) Half-Life from Model Lake : 2.935E+019 hours (1.223E+018 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 6.81e-006 1.07 1000 Water 7.96 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.66 1.3e+004 0 Persistence Time: 3.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight