Try beta.chemspider
- 3 of 3 defined stereocentres
1-O-Butyryl-5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol
CCCC(=O)OC[C@@H]([C@@H]([C@@H](Cn1c2cc(c(cc2nc-3c(=O)[nH]c(=O)nc13)C)C)O)O)O
InChI=1S/C21H26N4O7/c1-4-5-16(28)32-9-15(27)18(29)14(26)8-25-13-7-11(3)10(2)6-12(13)22-17-19(25)23-21(31)24-20(17)30/h6-7,14-15,18,26-27,29H,4-5,8-9H2,1-3H3,(H,24,30,31)/t14-,15+,18-/m1/s1
DNNYFPLSGADQHQ-RVKKMQEKSA-N
CSID:164271, http://www.chemspider.com/Chemical-Structure.164271.html (accessed 18:38, 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): 738.91 (Adapted Stein & Brown method) Melting Pt (deg C): 324.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-023 (Modified Grain method) Subcooled liquid VP: 1.36E-019 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): 39.41 log Kow used: 0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2101.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.482E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.34 (KowWin est) Log Kaw used: -17.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2947 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6830 (weeks-months) Biowin4 (Primary Survey Model) : 3.6838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3565 Biowin6 (MITI Non-Linear Model): 0.0684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0013 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): 1.81E-017 Pa (1.36E-019 mm Hg) Log Koa (Koawin est ): 18.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+011 Octanol/air (Koa) model: 3.19E+005 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 = 246.7041 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 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 : 299.8 Log Koc: 2.477 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years 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: 4.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.003E+016 hours (1.251E+015 days) Half-Life from Model Lake : 3.276E+017 hours (1.365E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.0757 1.04 1000 Water 51.7 900 1000 Soil 48.2 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 620 hr
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