2-[(5-Amino-1-isoquinolinyl)methylene]hydrazinecarbothioamide
c1cc2c(ccnc2C=NNC(=S)N)c(c1)N
InChI=1S/C11H11N5S/c12-9-3-1-2-8-7(9)4-5-14-10(8)6-15-16-11(13)17/h1-6H,12H2,(H3,13,16,17)
MLTULNASULCZLR-UHFFFAOYSA-N
CSID:2299058, http://www.chemspider.com/Chemical-Structure.2299058.html (accessed 07:57, Dec 2, 2023)
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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.14 (Adapted Stein & Brown method) Melting Pt (deg C): 183.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 2301 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.212E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -13.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6072 Biowin2 (Non-Linear Model) : 0.5768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4679 (weeks-months) Biowin4 (Primary Survey Model) : 3.5909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0174 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4537 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 14.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 64.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.5300 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7474 Log Koc: 3.874 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 = 0.236 (BCF = 1.722) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 1.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.954E+011 hours (2.481E+010 days) Half-Life from Model Lake : 6.496E+012 hours (2.707E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 3.95e-008 1.15 1000 Water 37.7 900 1000 Soil 62.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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