Try beta.chemspider
- 4 of 4 defined stereocentres
N-(4,5-Dimethyl-2-nitrophenyl)-beta-D-ribopyranosylamine
[O-][N+](=O)c2c(N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)cc(c(c2)C)C
InChI=1S/C13H18N2O6/c1-6-3-8(9(15(19)20)4-7(6)2)14-13-12(18)11(17)10(16)5-21-13/h3-4,10-14,16-18H,5H2,1-2H3/t10-,11-,12-,13-/m1/s1
WLLHTFRIRXXZRS-FDYHWXHSSA-N
CSID:5454054, http://www.chemspider.com/Chemical-Structure.5454054.html (accessed 06:20, Jun 18, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.01 (Adapted Stein & Brown method) Melting Pt (deg C): 200.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-012 (Modified Grain method) Subcooled liquid VP: 1.37E-010 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): 737.2 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.028E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -13.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3049 Biowin2 (Non-Linear Model) : 0.0103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5570 (weeks-months) Biowin4 (Primary Survey Model) : 3.4422 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1332 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4114 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): 1.83E-008 Pa (1.37E-010 mm Hg) Log Koa (Koawin est ): 15.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 164 Octanol/air (Koa) model: 254 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 = 190.9483 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 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 : 10 Log Koc: 1.000 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 = 0.410 (BCF = 2.572) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 6.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.551E+012 hours (6.462E+010 days) Half-Life from Model Lake : 1.692E+013 hours (7.05E+011 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 6.53e-005 1.34 1000 Water 34 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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