Try beta.chemspider
- 4 of 4 defined stereocentres
1-(5-O-Phosphono-beta-D-ribofuranosyl)-1H-benzotriazole
O=P(O)(O)OC[C@H]3O[C@@H](n2nnc1ccccc12)[C@H](O)[C@@H]3O
InChI=1S/C11H14N3O7P/c15-9-8(5-20-22(17,18)19)21-11(10(9)16)14-7-4-2-1-3-6(7)12-13-14/h1-4,8-11,15-16H,5H2,(H2,17,18,19)/t8-,9-,10-,11-/m1/s1
UAMDPKBVPDYVSM-GWOFURMSSA-N
CSID:8602231, http://www.chemspider.com/Chemical-Structure.8602231.html (accessed 05:27, Jun 1, 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) = -0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 1.631e+004 log Kow used: -0.36 (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 : 2.10E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.504E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (KowWin est) Log Kaw used: -23.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5600 Biowin2 (Non-Linear Model) : 0.0527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7785 (weeks ) Biowin4 (Primary Survey Model) : 3.6190 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1826 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6464 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 22.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.25E+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 = 59.0338 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.174 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 = 0.500 (BCF = 3.162) log Kow used: -0.36 (estimated) Volatilization from Water: Henry LC: 2.1E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.074E+021 hours (2.114E+020 days) Half-Life from Model Lake : 5.535E+022 hours (2.306E+021 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 4.88e-014 4.35 1000 Water 38.8 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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