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[(5-Ethyl-4-nitro-2-thienyl)methylene]malononitrile
CCc1c(cc(s1)C=C(C#N)C#N)[N+](=O)[O-]
InChI=1S/C10H7N3O2S/c1-2-10-9(13(14)15)4-8(16-10)3-7(5-11)6-12/h3-4H,2H2,1H3
PPDRABYOMYEIMS-UHFFFAOYSA-N
CSID:790094, http://www.chemspider.com/Chemical-Structure.790094.html (accessed 23:20, Aug 7, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.04 (Adapted Stein & Brown method) Melting Pt (deg C): 164.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-007 (Modified Grain method) Subcooled liquid VP: 4.48E-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): 26.65 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1662.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.912E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -8.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0001 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2745 (weeks-months) Biowin4 (Primary Survey Model) : 3.2039 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0669 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2517 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): 0.000597 Pa (4.48E-006 mm Hg) Log Koa (Koawin est ): 11.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00502 Octanol/air (Koa) model: 0.0859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.287 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2797 E-12 cm3/molecule-sec Half-Life = 2.499 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.991 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.005250 E-17 cm3/molecule-sec Half-Life = 218.285 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2087 Log Koc: 3.320 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 = 1.451 (BCF = 28.22) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 4.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.075E+007 hours (8.644E+005 days) Half-Life from Model Lake : 2.263E+008 hours (9.43E+006 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.000416 59.3 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.74e+003 hr
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