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2-Amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarbonitrile
Cc1c(c(c(s1)N)C#N)c2ccc(cc2)OC
InChI=1S/C13H12N2OS/c1-8-12(11(7-14)13(15)17-8)9-3-5-10(16-2)6-4-9/h3-6H,15H2,1-2H3
DOBQZXVLOBZACE-UHFFFAOYSA-N
CSID:585378, http://www.chemspider.com/Chemical-Structure.585378.html (accessed 22:52, Jun 15, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.07 (Adapted Stein & Brown method) Melting Pt (deg C): 166.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-007 (Modified Grain method) Subcooled liquid VP: 3.57E-006 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): 17.74 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.265E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -8.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8911 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3090 (weeks-months) Biowin4 (Primary Survey Model) : 3.3303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1692 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0968 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): 0.000476 Pa (3.57E-006 mm Hg) Log Koa (Koawin est ): 12.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0063 Octanol/air (Koa) model: 0.294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.335 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.7603 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 667.2 Log Koc: 2.824 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 = 1.907 (BCF = 80.74) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.827E+007 hours (7.611E+005 days) Half-Life from Model Lake : 1.993E+008 hours (8.303E+006 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.000477 1.37 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.662 8.1e+003 0 Persistence Time: 1.82e+003 hr
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