N-(2-Aminoethyl)-2-thiophenecarboxamide
c1cc(sc1)C(=O)NCCN
InChI=1S/C7H10N2OS/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)
HKAFVQQLGBEDEZ-UHFFFAOYSA-N
CSID:3838682, http://www.chemspider.com/Chemical-Structure.3838682.html (accessed 22:52, Mar 28, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.03 (Adapted Stein & Brown method) Melting Pt (deg C): 134.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-006 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 2754 log Kow used: 0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7815e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.881E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -10.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0305 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7932 (weeks ) Biowin4 (Primary Survey Model) : 3.8508 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4891 Biowin6 (MITI Non-Linear Model): 0.3617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2112 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 10.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 0.0182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.593 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5816 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.538 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.7 Log Koc: 2.016 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: 0.04 (estimated) Volatilization from Water: Henry LC: 3.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.116E+009 hours (8.817E+007 days) Half-Life from Model Lake : 2.308E+010 hours (9.618E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.53e-006 5.08 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 583 hr
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