Try beta.chemspider
- 2 of 2 defined stereocentres
2-{3-[(2R,5R)-5-(4-Hydroxybenzyl)-3,6-dioxo-2-piperazinyl]propyl}guanidine
c1cc(ccc1C[C@@H]2C(=O)N[C@@H](C(=O)N2)CCCN=C(N)N)O
InChI=1S/C15H21N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-,12-/m1/s1
VFPZSTOWKCRDSF-VXGBXAGGSA-N
CSID:65530, http://www.chemspider.com/Chemical-Structure.65530.html (accessed 22:37, Apr 23, 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) = -1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.11 (Adapted Stein & Brown method) Melting Pt (deg C): 264.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-015 (Modified Grain method) Subcooled liquid VP: 2.8E-012 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): 4.958e+004 log Kow used: -1.70 (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 Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.636E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.70 (KowWin est) Log Kaw used: -20.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1863 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3665 (weeks-months) Biowin4 (Primary Survey Model) : 3.7690 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2298 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5656 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): 3.73E-010 Pa (2.8E-012 mm Hg) Log Koa (Koawin est ): 19.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04E+003 Octanol/air (Koa) model: 3.84E+006 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 = 119.1032 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.078 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.127E+004 Log Koc: 4.328 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: -1.70 (estimated) Volatilization from Water: Henry LC: 3.12E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.354E+019 hours (1.397E+018 days) Half-Life from Model Lake : 3.658E+020 hours (1.524E+019 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 2.53e-010 2.16 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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