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2-(Methyleneamino)ethanethioamide
C=NCC(=S)N
InChI=1S/C3H6N2S/c1-5-2-3(4)6/h1-2H2,(H2,4,6)
RVKXSIICZLNYQK-UHFFFAOYSA-N
CSID:1233219, http://www.chemspider.com/Chemical-Structure.1233219.html (accessed 08:33, Jun 5, 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) = -0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 166.76 (Adapted Stein & Brown method) Melting Pt (deg C): -1.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.226e+004 log Kow used: -0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.995E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.39 (KowWin est) Log Kaw used: -4.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9091 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9192 (weeks ) Biowin4 (Primary Survey Model) : 3.9058 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6337 Biowin6 (MITI Non-Linear Model): 0.7894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3202 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 221 Pa (1.66 mm Hg) Log Koa (Koawin est ): 4.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-008 Octanol/air (Koa) model: 5.77E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.9E-007 Mackay model : 1.08E-006 Octanol/air (Koa) model: 4.61E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0828 E-12 cm3/molecule-sec Half-Life = 0.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.87E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.914 Log Koc: 0.996 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: -0.39 (estimated) Volatilization from Water: Henry LC: 4.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1397 hours (58.19 days) Half-Life from Model Lake : 1.532E+004 hours (638.4 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.28 11.1 1000 Water 46.8 360 1000 Soil 51.8 720 1000 Sediment 0.0859 3.24e+003 0 Persistence Time: 358 hr
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