Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1E)-3,4,5,6-Tetra-O-acetyl-1,2-dideoxy-1-[(E)-(4-methylphenyl)diazenyl]-D-arabino-hex-1-enitol
Cc1ccc(cc1)/N=N/C=C/[C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C21H26N2O8/c1-13-6-8-18(9-7-13)23-22-11-10-19(29-15(3)25)21(31-17(5)27)20(30-16(4)26)12-28-14(2)24/h6-11,19-21H,12H2,1-5H3/b11-10+,23-22+/t19-,20-,21+/m1/s1
ASDUJJDIHZVGLD-PRQLOMMHSA-N
CSID:10253565, http://www.chemspider.com/Chemical-Structure.10253565.html (accessed 08:17, Jul 9, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.07 (Adapted Stein & Brown method) Melting Pt (deg C): 93.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-008 (Modified Grain method) Subcooled liquid VP: 2.61E-007 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): 0.5548 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.801E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -12.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0503 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4247 (weeks-months) Biowin4 (Primary Survey Model) : 4.0155 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7345 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1669 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): 3.48E-005 Pa (2.61E-007 mm Hg) Log Koa (Koawin est ): 15.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0862 Octanol/air (Koa) model: 1.88E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.757 Mackay model : 0.873 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2099 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 55.7699 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.363E+004 Log Koc: 4.729 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.176E+010 hours (3.823E+009 days) Half-Life from Model Lake : 1.001E+012 hours (4.171E+010 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 4.25e-007 4.54 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.1 8.1e+003 0 Persistence Time: 1.85e+003 hr
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