- 4 of 4 defined stereocentres
[({1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl}methyl)amino]acetic acid
c1c(c(=O)[nH]c(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O
InChI=1S/C12H17N3O8/c16-4-6-8(19)9(20)11(23-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)22/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,22)/t6-,8-,9-,11-/m1/s1
VSCNRXVDHRNJOA-PNHWDRBUSA-N
CSID:168594, http://www.chemspider.com/Chemical-Structure.168594.html (accessed 21:00, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.62 (Adapted Stein & Brown method) Melting Pt (deg C): 338.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-022 (Modified Grain method) Subcooled liquid VP: 8.91E-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): 1.031e+004 log Kow used: -4.09 (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 : 1.48E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.036E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.09 (KowWin est) Log Kaw used: -24.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9452 Biowin2 (Non-Linear Model) : 0.4954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3274 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1772 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6301 Biowin6 (MITI Non-Linear Model): 0.0770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5034 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): 1.19E-016 Pa (8.91E-019 mm Hg) Log Koa (Koawin est ): 20.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+010 Octanol/air (Koa) model: 3.3E+007 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 = 166.2124 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.772 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 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: -4.09 (estimated) Volatilization from Water: Henry LC: 1.48E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.2E+022 hours (3E+021 days) Half-Life from Model Lake : 7.855E+023 hours (3.273E+022 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 1.52e-006 1.45 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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