Try beta.chemspider
- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
[(5R)-2-{(2E)-2-[(3E)-4-(4-Methoxyphenyl)-3-buten-2-ylidene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetate
[O-]C(=O)C[C@H]1S/C(=N\C1=O)N/N=C(/C=C/c2ccc(OC)cc2)C
InChI=1S/C16H17N3O4S/c1-10(3-4-11-5-7-12(23-2)8-6-11)18-19-16-17-15(22)13(24-16)9-14(20)21/h3-8,13H,9H2,1-2H3,(H,20,21)(H,17,19,22)/p-1/b4-3+,18-10+/t13-/m1/s1
CGHKPCWBDXTENE-BRKVVWNVSA-M
CSID:5649673, http://www.chemspider.com/Chemical-Structure.5649673.html (accessed 11:29, Jul 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.78 (Adapted Stein & Brown method) Melting Pt (deg C): 227.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-011 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 160.4 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2616.6 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 : 3.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.609E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -16.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.7245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7380 (weeks-months) Biowin4 (Primary Survey Model) : 3.8092 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1630 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5784 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): 5.37E-007 Pa (4.03E-009 mm Hg) Log Koa (Koawin est ): 19.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58 Octanol/air (Koa) model: 4.13E+006 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 = 154.4999 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 162.0999 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.792 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.605E+004 Log Koc: 4.206 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: 2.34 (estimated) Volatilization from Water: Henry LC: 3.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.432E+015 hours (1.43E+014 days) Half-Life from Model Lake : 3.744E+016 hours (1.56E+015 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 9.12e-010 1.56 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight