9-Isothiocyanatoacridine
c1ccc2c(c1)c(c3ccccc3n2)N=C=S
InChI=1S/C14H8N2S/c17-9-15-14-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)14/h1-8H
NLSUMBWPPJUVST-UHFFFAOYSA-N
CSID:74087, http://www.chemspider.com/Chemical-Structure.74087.html (accessed 10:59, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.69 (Adapted Stein & Brown method) Melting Pt (deg C): 147.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-007 (Modified Grain method) Subcooled liquid VP: 8E-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): 0.2309 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.086E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -6.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6351 Biowin2 (Non-Linear Model) : 0.4142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6770 (weeks-months) Biowin4 (Primary Survey Model) : 3.5068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0749 Biowin6 (MITI Non-Linear Model): 0.0344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 0.00107 Pa (8E-006 mm Hg) Log Koa (Koawin est ): 11.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00281 Octanol/air (Koa) model: 0.0282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0922 Mackay model : 0.184 Octanol/air (Koa) model: 0.693 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.1669 E-12 cm3/molecule-sec Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.255 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9743 Log Koc: 3.989 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 = 2.885 (BCF = 766.9) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 9.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.24E+004 hours (3850 days) Half-Life from Model Lake : 1.008E+006 hours (4.201E+004 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.0569 8.51 1000 Water 10.5 900 1000 Soil 78.2 1.8e+003 1000 Sediment 11.3 8.1e+003 0 Persistence Time: 1.82e+003 hr
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