Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(2R,3S,7aR,10aS,10bS)-5-Hydroxy-2,3,4-trimethyl-8-[(8E)-2-methyl-3-oxo-8-decenoyl]-2,3,7a,8,9,10,10a,10b-octahydropyrano[2',3',4':4,5]chromeno[2,3-b]pyrrole-6-carboxylic acid
C/C=C/CCCCC(=O)C(C)C(=O)N1CC[C@@H]2[C@H]1Oc3c4c(c(c(c3C(=O)O)O)C)[C@@H]([C@H](O[C@H]42)C)C
InChI=1S/C28H37NO7/c1-6-7-8-9-10-11-19(30)15(3)26(32)29-13-12-18-24-21-20(14(2)17(5)35-24)16(4)23(31)22(28(33)34)25(21)36-27(18)29/h6-7,14-15,17-18,24,27,31H,8-13H2,1-5H3,(H,33,34)/b7-6+/t14-,15?,17-,18+,24+,27-/m1/s1
SUQZYGYUFVUJGV-DIPCPZNJSA-N
CSID:9773280, http://www.chemspider.com/Chemical-Structure.9773280.html (accessed 03:33, Jul 4, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.07 (Adapted Stein & Brown method) Melting Pt (deg C): 283.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-016 (Modified Grain method) Subcooled liquid VP: 2.03E-013 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): 0.08008 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17254 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.307E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -17.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0217 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2445 (months ) Biowin4 (Primary Survey Model) : 3.5570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3678 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2433 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): 2.71E-011 Pa (2.03E-013 mm Hg) Log Koa (Koawin est ): 22.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+005 Octanol/air (Koa) model: 5.55E+009 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 = 358.1137 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 365.7137 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.505 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.058 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 82.512 Min (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 : 5582 Log Koc: 3.747 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 = 0.750 (BCF = 5.623) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 2.21E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.922E+015 hours (2.467E+014 days) Half-Life from Model Lake : 6.46E+016 hours (2.692E+015 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 6.83e-006 0.535 1000 Water 4.86 1.44e+003 1000 Soil 66.6 2.88e+003 1000 Sediment 28.6 1.3e+004 0 Persistence Time: 3.95e+003 hr
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