- 1 of 1 defined stereocentres
(2S)-2-Isopropyl-3,6-dimethoxy-2,5-dihydropyrazine
CC(C)[C@H]1C(=NCC(=N1)OC)OC
InChI=1S/C9H16N2O2/c1-6(2)8-9(13-4)10-5-7(11-8)12-3/h6,8H,5H2,1-4H3/t8-/m0/s1
FCFWEOGTZZPCTO-QMMMGPOBSA-N
CSID:643205, http://www.chemspider.com/Chemical-Structure.643205.html (accessed 10:31, Apr 20, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.36 (Adapted Stein & Brown method) Melting Pt (deg C): 54.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0154 (Modified Grain method) Subcooled liquid VP: 0.0289 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): 127.5 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1938.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.928E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -5.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6598 Biowin2 (Non-Linear Model) : 0.5969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7920 (weeks ) Biowin4 (Primary Survey Model) : 3.5819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1472 Biowin6 (MITI Non-Linear Model): 0.0625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2714 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): 3.85 Pa (0.0289 mm Hg) Log Koa (Koawin est ): 8.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E-007 Octanol/air (Koa) model: 0.000115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.81E-005 Mackay model : 6.23E-005 Octanol/air (Koa) model: 0.0091 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0007 E-12 cm3/molecule-sec Half-Life = 0.668 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.19 Log Koc: 1.384 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 = 1.657 (BCF = 45.43) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 6E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.325E+004 hours (551.9 days) Half-Life from Model Lake : 1.446E+005 hours (6026 days) Removal In Wastewater Treatment: Total removal: 6.24 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.10 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 0.576 16 1000 Water 20.4 360 1000 Soil 78.7 720 1000 Sediment 0.381 3.24e+003 0 Persistence Time: 602 hr
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