Try beta.chemspider
- 4 of 4 defined stereocentres
4-Nitrophenyl beta-D-ribofuranoside
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10-,11-/m1/s1
DUYYBTBDYZXISX-GWOFURMSSA-N
CSID:10291030, http://www.chemspider.com/Chemical-Structure.10291030.html (accessed 22:08, Apr 28, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.86 (Adapted Stein & Brown method) Melting Pt (deg C): 186.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-011 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 1.143e+004 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8571e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-017 atm-m3/mole Group Method: 6.00E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.368E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -14.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5741 Biowin2 (Non-Linear Model) : 0.2352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8433 (weeks ) Biowin4 (Primary Survey Model) : 3.8038 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5298 Biowin6 (MITI Non-Linear Model): 0.0436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7431 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 14.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 37.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.3251 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.500 (BCF = 3.162) log Kow used: -0.23 (estimated) Volatilization from Water: Henry LC: 9.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.031E+013 hours (4.297E+011 days) Half-Life from Model Lake : 1.125E+014 hours (4.688E+012 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 1.87e-006 6.88 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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