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- Double-bond stereo
(E)-N-{2-[({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitro-1,1-ethenediamine
CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
SGXXNSQHWDMGGP-IZZDOVSWSA-N
CSID:2298266, http://www.chemspider.com/Chemical-Structure.2298266.html (accessed 13:10, 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) = -0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.10 (Adapted Stein & Brown method) Melting Pt (deg C): 187.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-008 (Modified Grain method) MP (exp database): 130-132 deg C Subcooled liquid VP: 6.14E-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): 7.769e+004 log Kow used: -0.43 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.065E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.43 (KowWin est) Log Kaw used: -16.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6921 Biowin2 (Non-Linear Model) : 0.1543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2608 (weeks-months) Biowin4 (Primary Survey Model) : 3.1681 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2891 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2546 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): 8.19E-005 Pa (6.14E-007 mm Hg) Log Koa (Koawin est ): 15.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0366 Octanol/air (Koa) model: 918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.57 Mackay model : 0.746 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.7357 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.017500 E-17 cm3/molecule-sec Half-Life = 65.486 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.776E+004 Log Koc: 4.443 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: -0.43 (estimated) Volatilization from Water: Henry LC: 2.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.386E+014 hours (1.828E+013 days) Half-Life from Model Lake : 4.785E+015 hours (1.994E+014 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 4.78e-011 1.05 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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