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4-Nitrophenyl 2-(decanoylamino)-2-deoxyhexopyranoside
CCCCCCCCCC(=O)NC1C(C(C(OC1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O
InChI=1S/C22H34N2O8/c1-2-3-4-5-6-7-8-9-18(26)23-19-21(28)20(27)17(14-25)32-22(19)31-16-12-10-15(11-13-16)24(29)30/h10-13,17,19-22,25,27-28H,2-9,14H2,1H3,(H,23,26)
RZHFMNDFHIYFCU-UHFFFAOYSA-N
CSID:3468345, http://www.chemspider.com/Chemical-Structure.3468345.html (accessed 10:08, Apr 27, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.44 (Adapted Stein & Brown method) Melting Pt (deg C): 289.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-020 (Modified Grain method) Subcooled liquid VP: 4.96E-017 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): 0.4872 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 829.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.972E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -19.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8054 Biowin2 (Non-Linear Model) : 0.6799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6824 (weeks-months) Biowin4 (Primary Survey Model) : 4.0138 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5193 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0253 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): 6.61E-015 Pa (4.96E-017 mm Hg) Log Koa (Koawin est ): 23.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54E+008 Octanol/air (Koa) model: 5.85E+010 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 = 85.5677 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 191 Log Koc: 2.281 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 = 1.415 (BCF = 26.02) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 3.99E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.128E+018 hours (1.303E+017 days) Half-Life from Model Lake : 3.413E+019 hours (1.422E+018 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.000112 3 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
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