Try beta.chemspider
- 3 of 3 defined stereocentres
1-({5-[(4-Carboxybutanoyl)amino]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl}amino)-1-deoxy-D-ribitol
C(CC(=O)NC1=C(N=C(N=C1O)O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O)CC(=O)O
InChI=1S/C14H22N4O9/c19-5-7(21)11(25)6(20)4-15-12-10(13(26)18-14(27)17-12)16-8(22)2-1-3-9(23)24/h6-7,11,19-21,25H,1-5H2,(H,16,22)(H,23,24)(H3,15,17,18,26,27)/t6-,7+,11-/m0/s1
JLBXWUZVEDHTRN-CVJICSNFSA-N
CSID:8153275, http://www.chemspider.com/Chemical-Structure.8153275.html (accessed 01:06, May 21, 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) = -4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 845.11 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-027 (Modified Grain method) Subcooled liquid VP: 2.26E-023 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): 1e+006 log Kow used: -4.97 (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: Aliphatic Amines-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.270E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.97 (KowWin est) Log Kaw used: -27.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6333 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3113 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4366 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6315 Biowin6 (MITI Non-Linear Model): 0.2418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7957 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): 3.01E-021 Pa (2.26E-023 mm Hg) Log Koa (Koawin est ): 22.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+014 Octanol/air (Koa) model: 4.91E+009 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 = 131.6223 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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: -4.97 (estimated) Volatilization from Water: Henry LC: 1.31E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.83E+025 hours (3.679E+024 days) Half-Life from Model Lake : 9.633E+026 hours (4.014E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.76e-005 1.93 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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