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2-Amino-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CC(C)(C)C1CCc2c(sc(c2C#N)N)C1
InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3
QDIYAWBTKKYATE-UHFFFAOYSA-N
CSID:535718, http://www.chemspider.com/Chemical-Structure.535718.html (accessed 06:10, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.48 (Adapted Stein & Brown method) Melting Pt (deg C): 131.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.3E-006 (Modified Grain method) Subcooled liquid VP: 7.44E-005 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): 745.2 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7779.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.607E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -3.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9129 Biowin2 (Non-Linear Model) : 0.9761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4112 (weeks-months) Biowin4 (Primary Survey Model) : 3.3343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2603 Biowin6 (MITI Non-Linear Model): 0.0372 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1198 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): 0.00992 Pa (7.44E-005 mm Hg) Log Koa (Koawin est ): 6.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000302 Octanol/air (Koa) model: 7.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0108 Mackay model : 0.0236 Octanol/air (Koa) model: 6.28E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.9986 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3555 Log Koc: 3.551 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 = 1.401 (BCF = 25.19) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 4.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 219.6 hours (9.152 days) Half-Life from Model Lake : 2524 hours (105.2 days) Removal In Wastewater Treatment: Total removal: 4.17 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.83 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0654 1.27 1000 Water 21.1 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.269 8.1e+003 0 Persistence Time: 962 hr
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