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- Charge
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- 1 of 1 defined stereocentres
{(5S)-2-[(2Z)-2-(4-Butoxybenzylidene)hydrazino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetate
CCCCOC1=CC=C(/C=N\NC2=NC(=O)[C@H](CC([O-])=O)S2)C=C1
InChI=1S/C16H19N3O4S/c1-2-3-8-23-12-6-4-11(5-7-12)10-17-19-16-18-15(22)13(24-16)9-14(20)21/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)(H,18,19,22)/p-1/b17-10-/t13-/m0/s1
RVOMZLJKDLSPIS-NWRYFCBHSA-M
CSID:5255452, http://www.chemspider.com/Chemical-Structure.5255452.html (accessed 15:47, Jun 28, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.38 (Adapted Stein & Brown method) Melting Pt (deg C): 227.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-011 (Modified Grain method) Subcooled liquid VP: 4.12E-009 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): 379.4 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2414.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.332E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -16.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8942 Biowin2 (Non-Linear Model) : 0.9417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0319 (weeks ) Biowin4 (Primary Survey Model) : 4.0754 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2827 Biowin6 (MITI Non-Linear Model): 0.0599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5983 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): 5.49E-007 Pa (4.12E-009 mm Hg) Log Koa (Koawin est ): 18.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46 Octanol/air (Koa) model: 6.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.0480 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.828E+004 Log Koc: 4.262 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: 1.89 (estimated) Volatilization from Water: Henry LC: 7.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.421E+015 hours (5.922E+013 days) Half-Life from Model Lake : 1.551E+016 hours (6.461E+014 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 4.89e-009 2.19 1000 Water 24.1 360 1000 Soil 75.9 720 1000 Sediment 0.076 3.24e+003 0 Persistence Time: 697 hr
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