Try beta.chemspider
- 3 of 3 defined stereocentres
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
Cc1cc2cc-3c(=O)[nH]c(=O)nc3n(c2cc1C)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI=1S/C18H21N3O6/c1-8-3-10-5-11-16(19-18(27)20-17(11)26)21(12(10)4-9(8)2)6-13(23)15(25)14(24)7-22/h3-5,13-15,22-25H,6-7H2,1-2H3,(H,20,26,27)/t13-,14+,15-/m0/s1
XHELUUHUHSGXOC-ZNMIVQPWSA-N
CSID:140556, http://www.chemspider.com/Chemical-Structure.140556.html (accessed 14:46, Apr 26, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.34 (Adapted Stein & Brown method) Melting Pt (deg C): 307.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-021 (Modified Grain method) Subcooled liquid VP: 2.59E-018 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): 416.5 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2467e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -17.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3131 Biowin2 (Non-Linear Model) : 0.9646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8598 (weeks ) Biowin4 (Primary Survey Model) : 3.6869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2923 Biowin6 (MITI Non-Linear Model): 0.0546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0864 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): 3.45E-016 Pa (2.59E-018 mm Hg) Log Koa (Koawin est ): 17.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+009 Octanol/air (Koa) model: 9.06E+004 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 = 277.7697 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.725 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 325.8 Log Koc: 2.513 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: -0.34 (estimated) Volatilization from Water: Henry LC: 3.03E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.744E+016 hours (1.56E+015 days) Half-Life from Model Lake : 4.084E+017 hours (1.702E+016 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 0.0919 0.863 1000 Water 45.3 360 1000 Soil 54.5 720 1000 Sediment 0.0832 3.24e+003 0 Persistence Time: 385 hr
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