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5-Cyano-6-(isopropylsulfanyl)-2,3,3-trimethyl-8-(4-morpholinyl)-1,2,3,4-tetrahydro-2,7-naphthyridinediium
CC(C)Sc1c(c2c(c([nH+]1)N3CCOCC3)C[NH+](C(C2)(C)C)C)C#N
InChI=1S/C19H28N4OS/c1-13(2)25-18-15(11-20)14-10-19(3,4)22(5)12-16(14)17(21-18)23-6-8-24-9-7-23/h13H,6-10,12H2,1-5H3/p+2
VOFFAYCPMVCFGB-UHFFFAOYSA-P
CSID:1462857, http://www.chemspider.com/Chemical-Structure.1462857.html (accessed 12:26, Aug 1, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.39 (Adapted Stein & Brown method) Melting Pt (deg C): 188.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-008 (Modified Grain method) Subcooled liquid VP: 5.39E-007 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): 205.8 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 518.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.427E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -14.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0594 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5875 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5218 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3980 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0762 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): 7.19E-005 Pa (5.39E-007 mm Hg) Log Koa (Koawin est ): 16.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0417 Octanol/air (Koa) model: 1.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.601 Mackay model : 0.77 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.7200 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2836 Log Koc: 3.453 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 = 1.240 (BCF = 17.38) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.766E+012 hours (3.652E+011 days) Half-Life from Model Lake : 9.562E+013 hours (3.984E+012 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 1.11e-009 1.53 1000 Water 11.9 4.32e+003 1000 Soil 88 8.64e+003 1000 Sediment 0.112 3.89e+004 0 Persistence Time: 4.78e+003 hr
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