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1,2-Dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-5-ium
CC1=C2C=CC=[N+]2CCN1C
InChI=1S/C9H13N2/c1-8-9-4-3-5-11(9)7-6-10(8)2/h3-5H,6-7H2,1-2H3/q+1
KEAKTOJDKSDSON-UHFFFAOYSA-N
CSID:671360, http://www.chemspider.com/Chemical-Structure.671360.html (accessed 19:22, Jul 27, 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) = -4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.78 (Adapted Stein & Brown method) Melting Pt (deg C): 164.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-007 (Modified Grain method) Subcooled liquid VP: 9.96E-006 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: -4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12480 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.186E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.33 (KowWin est) Log Kaw used: -10.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4712 Biowin2 (Non-Linear Model) : 0.2086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6146 (weeks-months) Biowin4 (Primary Survey Model) : 3.3445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2392 Biowin6 (MITI Non-Linear Model): 0.1271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1832 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): 0.00133 Pa (9.96E-006 mm Hg) Log Koa (Koawin est ): 6.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00226 Octanol/air (Koa) model: 6.15E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0754 Mackay model : 0.153 Octanol/air (Koa) model: 4.92E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.6105 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1155 Log Koc: 3.062 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: -4.33 (estimated) Volatilization from Water: Henry LC: 4.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.565E+009 hours (6.521E+007 days) Half-Life from Model Lake : 1.707E+010 hours (7.114E+008 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 7.07e-006 0.51 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
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