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6-Amino-3H-xanthen-3-iminium
c1cc(cc2c1cc-3ccc(=[NH2+])cc3o2)N
InChI=1S/C13H10N2O/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7,14H,15H2/p+1
DJXIADRXORLNJX-UHFFFAOYSA-O
CSID:67549, http://www.chemspider.com/Chemical-Structure.67549.html (accessed 04:54, Jun 15, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.41 (Adapted Stein & Brown method) Melting Pt (deg C): 142.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-006 (Modified Grain method) Subcooled liquid VP: 3.09E-005 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): 2.557e+005 log Kow used: -0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Schiff Bases Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.175E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -6.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5456 Biowin2 (Non-Linear Model) : 0.5902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5415 (weeks-months) Biowin4 (Primary Survey Model) : 3.5132 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1736 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1559 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): 0.00412 Pa (3.09E-005 mm Hg) Log Koa (Koawin est ): 8.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000728 Octanol/air (Koa) model: 0.000221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0256 Mackay model : 0.055 Octanol/air (Koa) model: 0.0174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 411.1400 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.731 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.595000 E-17 cm3/molecule-sec Half-Life = 0.108 Days (at 7E11 mol/cm3) Half-Life = 2.596 Hrs Fraction sorbed to airborne particulates (phi): 0.0403 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2034 Log Koc: 3.308 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: -0.96 (estimated) Volatilization from Water: Henry LC: 5.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.429E+005 hours (5955 days) Half-Life from Model Lake : 1.559E+006 hours (6.497E+004 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.0176 0.503 1000 Water 22.6 900 1000 Soil 77.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.06e+003 hr
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