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4-Amino-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonitrile
Cc1c2c(c(sc2n(n1)c3ccccc3)C#N)N
InChI=1S/C13H10N4S/c1-8-11-12(15)10(7-14)18-13(11)17(16-8)9-5-3-2-4-6-9/h2-6H,15H2,1H3
BLPQYNXHZFLVEE-UHFFFAOYSA-N
CSID:3507199, http://www.chemspider.com/Chemical-Structure.3507199.html (accessed 11:51, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.41 (Adapted Stein & Brown method) Melting Pt (deg C): 189.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-009 (Modified Grain method) Subcooled liquid VP: 4.53E-007 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): 81.33 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.493E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -12.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8825 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3670 (weeks-months) Biowin4 (Primary Survey Model) : 3.2436 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0479 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0725 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): 6.04E-005 Pa (4.53E-007 mm Hg) Log Koa (Koawin est ): 15.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0497 Octanol/air (Koa) model: 794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.642 Mackay model : 0.799 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6292 E-12 cm3/molecule-sec Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3737 Log Koc: 3.572 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 = 1.261 (BCF = 18.23) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 2.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.484E+011 hours (1.452E+010 days) Half-Life from Model Lake : 3.801E+012 hours (1.584E+011 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 7.64e-008 11.9 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.67e+003 hr
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