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5-(3-Nitrophenyl)-1,3,4-thiadiazolidine-2-thione
c1cc(cc(c1)[N+](=O)[O-])C2NNC(=S)S2
InChI=1S/C8H7N3O2S2/c12-11(13)6-3-1-2-5(4-6)7-9-10-8(14)15-7/h1-4,7,9H,(H,10,14)
GZGSKAPWVBYMNY-UHFFFAOYSA-N
CSID:2640556, http://www.chemspider.com/Chemical-Structure.2640556.html (accessed 01:26, Jul 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.33 (Adapted Stein & Brown method) Melting Pt (deg C): 182.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 455.6 log Kow used: 1.61 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.805E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -6.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3276 Biowin2 (Non-Linear Model) : 0.0509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4964 (weeks-months) Biowin4 (Primary Survey Model) : 3.3912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5431 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2734 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 7.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 2.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.00178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.1699 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 377.5 Log Koc: 2.577 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 = 0.538 (BCF = 3.454) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.268E+004 hours (3445 days) Half-Life from Model Lake : 9.021E+005 hours (3.759E+004 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.0576 1.18 1000 Water 36.4 900 1000 Soil 63.4 1.8e+003 1000 Sediment 0.0985 8.1e+003 0 Persistence Time: 810 hr
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