(Dimethylamino)(2-thienyl)acetonitrile
CN(C)C(C#N)c1cccs1
InChI=1S/C8H10N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,1-2H3
URQJGINXGUXZQL-UHFFFAOYSA-N
CSID:8877674, http://www.chemspider.com/Chemical-Structure.8877674.html (accessed 04:45, Apr 19, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.10 (Adapted Stein & Brown method) Melting Pt (deg C): 64.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00249 (Modified Grain method) Subcooled liquid VP: 0.00588 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): 4.799e+004 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.769e+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 : 6.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.135E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -7.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7701 Biowin2 (Non-Linear Model) : 0.9556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4946 (weeks-months) Biowin4 (Primary Survey Model) : 3.2547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2201 Biowin6 (MITI Non-Linear Model): 0.0982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6511 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): 0.784 Pa (0.00588 mm Hg) Log Koa (Koawin est ): 8.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-006 Octanol/air (Koa) model: 9.46E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000138 Mackay model : 0.000306 Octanol/air (Koa) model: 0.00751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5672 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.493 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 209.8 Log Koc: 2.322 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 = 0.083 (BCF = 1.21) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 6.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.135E+006 hours (4.73E+004 days) Half-Life from Model Lake : 1.238E+007 hours (5.16E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00847 8.99 1000 Water 40.5 900 1000 Soil 59.4 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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