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2-Amino-1-benzothiophene-3-carbonitrile
c1ccc2c(c1)c(c(s2)N)C#N
InChI=1S/C9H6N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4H,11H2
WNXWDETZPAYBPB-UHFFFAOYSA-N
CSID:10437566, http://www.chemspider.com/Chemical-Structure.10437566.html (accessed 00:28, Apr 25, 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) = 2.17 Log Kow (Exper. database match) = 2.17 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.48 (Adapted Stein & Brown method) Melting Pt (deg C): 126.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) Subcooled liquid VP: 0.000115 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): 447.3 log Kow used: 2.17 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 459.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.689E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (exp database) Log Kaw used: -7.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7379 Biowin2 (Non-Linear Model) : 0.9634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5968 (weeks-months) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1407 Biowin6 (MITI Non-Linear Model): 0.0467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1765 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): 0.0153 Pa (0.000115 mm Hg) Log Koa (Koawin est ): 9.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000196 Octanol/air (Koa) model: 0.00091 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00702 Mackay model : 0.0154 Octanol/air (Koa) model: 0.0679 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.3762 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 997.3 Log Koc: 2.999 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 = 0.971 (BCF = 9.352) log Kow used: 2.17 (expkow database) Volatilization from Water: Henry LC: 9.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.918E+005 hours (3.299E+004 days) Half-Life from Model Lake : 8.638E+006 hours (3.599E+005 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.00866 5.92 1000 Water 20.4 900 1000 Soil 79.5 1.8e+003 1000 Sediment 0.0979 8.1e+003 0 Persistence Time: 1.48e+003 hr
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