Try beta.chemspider
[(Dimethylamino)(methylsulfanyl)methylene]malononitrile
CN(C)C(=C(C#N)C#N)SC
InChI=1S/C7H9N3S/c1-10(2)7(11-3)6(4-8)5-9/h1-3H3
UZUNDVJTFGWNHN-UHFFFAOYSA-N
CSID:2829080, http://www.chemspider.com/Chemical-Structure.2829080.html (accessed 21:32, Apr 29, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.06 (Adapted Stein & Brown method) Melting Pt (deg C): 65.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000349 (Modified Grain method) Subcooled liquid VP: 0.000829 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): 3.103e+005 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 5.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.475E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -6.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0767 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4101 (weeks-months) Biowin4 (Primary Survey Model) : 3.1881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2743 Biowin6 (MITI Non-Linear Model): 0.0681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4775 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): 0.111 Pa (0.000829 mm Hg) Log Koa (Koawin est ): 6.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E-005 Octanol/air (Koa) model: 1.3E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000979 Mackay model : 0.00217 Octanol/air (Koa) model: 0.000104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.9800 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.759 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000438 E-17 cm3/molecule-sec Half-Life = 2619.425 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.9 Log Koc: 2.276 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 = 0.500 (BCF = 3.162) log Kow used: 0.06 (estimated) Volatilization from Water: Henry LC: 5.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.426E+005 hours (5941 days) Half-Life from Model Lake : 1.556E+006 hours (6.482E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0589 3.52 1000 Water 47.3 900 1000 Soil 52.6 1.8e+003 1000 Sediment 0.0917 8.1e+003 0 Persistence Time: 861 hr
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