Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2R,3R,4R,5R)-2-[(E)-{[(4-Methylphenyl)sulfonyl]hydrazono}methyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate
O=C(O[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC1)\C=N\NS(=O)(=O)c2ccc(cc2)C)C
InChI=1S/C19H24N2O9S/c1-11-5-7-15(8-6-11)31(25,26)21-20-9-16-18(29-13(3)23)19(30-14(4)24)17(10-27-16)28-12(2)22/h5-9,16-19,21H,10H2,1-4H3/b20-9+/t16-,17-,18-,19-/m1/s1
RXPSKDXDNWBPPK-OPRKATPKSA-N
CSID:8870458, http://www.chemspider.com/Chemical-Structure.8870458.html (accessed 07:32, Jun 3, 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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.59 (Adapted Stein & Brown method) Melting Pt (deg C): 214.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-011 (Modified Grain method) Subcooled liquid VP: 4.86E-009 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): 365.3 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1458.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.761E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -14.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7601 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5275 (weeks-months) Biowin4 (Primary Survey Model) : 3.7978 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4812 Biowin6 (MITI Non-Linear Model): 0.0495 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0259 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): 6.48E-007 Pa (4.86E-009 mm Hg) Log Koa (Koawin est ): 15.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63 Octanol/air (Koa) model: 828 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.7365 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3518 Log Koc: 3.546 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.725E-001 L/mol-sec Kb Half-Life at pH 8: 29.442 days Kb Half-Life at pH 7: 294.416 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.67 (estimated) Volatilization from Water: Henry LC: 3.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.69E+013 hours (1.537E+012 days) Half-Life from Model Lake : 4.025E+014 hours (1.677E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.18e-007 6.01 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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