Try beta.chemspider
2-Methyl-3-nitroso-1,3-thiazolidine-4-carboxylic acid
CC1N(C(CS1)C(=O)O)N=O
InChI=1S/C5H8N2O3S/c1-3-7(6-10)4(2-11-3)5(8)9/h3-4H,2H2,1H3,(H,8,9)
IENHCEGSGRQUTP-UHFFFAOYSA-N
CSID:103000, http://www.chemspider.com/Chemical-Structure.103000.html (accessed 08:00, Apr 26, 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): 351.34 (Adapted Stein & Brown method) Melting Pt (deg C): 125.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-005 (Modified Grain method) Subcooled liquid VP: 0.000256 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): 6.077e+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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.842E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -7.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2119 Biowin2 (Non-Linear Model) : 0.1082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7893 (weeks ) Biowin4 (Primary Survey Model) : 3.9976 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2096 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9022 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): 0.0341 Pa (0.000256 mm Hg) Log Koa (Koawin est ): 7.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E-005 Octanol/air (Koa) model: 1.81E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00316 Mackay model : 0.00698 Octanol/air (Koa) model: 0.00145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.8399 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.42 Log Koc: 1.370 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: 8.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.712E+005 hours (3.63E+004 days) Half-Life from Model Lake : 9.505E+006 hours (3.96E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0195 2.36 1000 Water 38.1 360 1000 Soil 61.8 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 565 hr
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