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- Double-bond stereo
(Methylamino){[(E)-{[(2E)-4-methyl-2-(methylimino)-1,3-dithiolan-4-yl]methylene}amino]oxy}methanone
O=C(O\N=C\C1(SC(=N/C)/SC1)C)NC
InChI=1S/C8H13N3O2S2/c1-8(4-11-13-6(12)9-2)5-14-7(10-3)15-8/h4H,5H2,1-3H3,(H,9,12)/b10-7+,11-4+
RDNZMZNTBQJYKJ-VGZBQUGASA-N
CSID:7932145, http://www.chemspider.com/Chemical-Structure.7932145.html (accessed 21:59, Jul 6, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.27 (Adapted Stein & Brown method) Melting Pt (deg C): 112.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-005 (Modified Grain method) Subcooled liquid VP: 0.000279 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): 187.1 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1454.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.662E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -10.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4459 Biowin2 (Non-Linear Model) : 0.0974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4405 (weeks-months) Biowin4 (Primary Survey Model) : 3.3375 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0142 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0227 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): 0.0372 Pa (0.000279 mm Hg) Log Koa (Koawin est ): 12.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E-005 Octanol/air (Koa) model: 2.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0029 Mackay model : 0.00641 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5444 E-12 cm3/molecule-sec Half-Life = 0.688 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 224.4 Log Koc: 2.351 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.750E-003 L/mol-sec Kb Half-Life at pH 8: 12.549 years Kb Half-Life at pH 7: 125.485 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.209 (BCF = 16.16) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 8.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.107E+009 hours (4.611E+007 days) Half-Life from Model Lake : 1.207E+010 hours (5.03E+008 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 6.94e-006 16.5 1000 Water 16.2 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.64e+003 hr
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