Try beta.chemspider
4-Aminobenzenecarbothioamide
c1cc(ccc1C(=S)N)N
InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
LZJVSPPXXGXGQL-UHFFFAOYSA-N
CSID:2037323, http://www.chemspider.com/Chemical-Structure.2037323.html (accessed 21:13, May 5, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.73 (Adapted Stein & Brown method) Melting Pt (deg C): 94.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000293 (Modified Grain method) Subcooled liquid VP: 0.00136 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): 1.705e+005 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.999e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.442E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -8.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6515 Biowin2 (Non-Linear Model) : 0.8364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6736 (weeks-months) Biowin4 (Primary Survey Model) : 3.7252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2611 Biowin6 (MITI Non-Linear Model): 0.1508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3913 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): 0.181 Pa (0.00136 mm Hg) Log Koa (Koawin est ): 9.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-005 Octanol/air (Koa) model: 0.000251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000597 Mackay model : 0.00132 Octanol/air (Koa) model: 0.0197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.1398 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.56 Log Koc: 1.245 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: 0.76 (estimated) Volatilization from Water: Henry LC: 1.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.234E+006 hours (2.181E+005 days) Half-Life from Model Lake : 5.71E+007 hours (2.379E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00182 1.71 1000 Water 43 900 1000 Soil 56.9 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.01e+003 hr
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