Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(2S,3R,4R,5S)-5-({(2S,3S)-3-[(2S,3S)-3-Hydroxy-2-butanyl]-2-oxiranyl}methyl)-2-[(2E)-3-{5-[3-(2-hydroxyethoxy)-1,2-oxazol-5-yl]-1,3-oxazol-2-yl}-2-methyl-2-propen-1-yl]tetrahydro-2H-pyran-3,4-diol (no n-preferred name)
O4[C@@H](C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1)CC(=C\c2ncc(o2)c3onc(OCCO)c3)\C)[C@@H]4[C@@H](C)[C@@H](O)C
InChI=1S/C24H34N2O9/c1-12(7-20-25-10-19(33-20)16-9-21(26-35-16)31-5-4-27)6-17-23(30)22(29)15(11-32-17)8-18-24(34-18)13(2)14(3)28/h7,9-10,13-15,17-18,22-24,27-30H,4-6,8,11H2,1-3H3/b12-7+/t13-,14-,15-,17-,18-,22+,23-,24-/m0/s1
RZPSZXUGCMXRGG-PIJLOQNXSA-N
CSID:8728639, http://www.chemspider.com/Chemical-Structure.8728639.html (accessed 20:23, 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) = 0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.36 (Adapted Stein & Brown method) Melting Pt (deg C): 281.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-019 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 520.3 log Kow used: 0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4714e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.477E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.20 (KowWin est) Log Kaw used: -21.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5842 Biowin2 (Non-Linear Model) : 0.0155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6707 (weeks-months) Biowin4 (Primary Survey Model) : 3.7097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2982 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4165 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): 2.57E-014 Pa (1.93E-016 mm Hg) Log Koa (Koawin est ): 21.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+008 Octanol/air (Koa) model: 5.26E+008 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 = 358.4658 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.484 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 2115 Log Koc: 3.325 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.076E-001 L/mol-sec Ka Half-Life at pH 7: 2.042 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.20 (estimated) Volatilization from Water: Henry LC: 1.81E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.194E+019 hours (2.997E+018 days) Half-Life from Model Lake : 7.847E+020 hours (3.27E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.33e-006 0.216 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 987 hr
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