Try beta.chemspider
- Double-bond stereo
(2E)-4-[(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxo-2-butenoic acid
C1Cc2c(sc(c2C#N)NC(=O)/C=C/C(=O)O)C1
InChI=1S/C12H10N2O3S/c13-6-8-7-2-1-3-9(7)18-12(8)14-10(15)4-5-11(16)17/h4-5H,1-3H2,(H,14,15)(H,16,17)/b5-4+
PIAPFXCCTUKVIL-SNAWJCMRSA-N
CSID:4659317, http://www.chemspider.com/Chemical-Structure.4659317.html (accessed 18:41, May 21, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.65 (Adapted Stein & Brown method) Melting Pt (deg C): 213.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method) Subcooled liquid VP: 2.35E-008 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): 1681 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7038e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.722E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -12.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2125 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8476 (weeks ) Biowin4 (Primary Survey Model) : 3.9951 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3828 Biowin6 (MITI Non-Linear Model): 0.1166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0521 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): 3.13E-006 Pa (2.35E-008 mm Hg) Log Koa (Koawin est ): 13.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.957 Octanol/air (Koa) model: 6.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.4798 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 120.4108 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.066 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.490000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.577500 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.672 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.630 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.42 Log Koc: 1.617 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: 0.95 (estimated) Volatilization from Water: Henry LC: 7.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.188E+011 hours (4.951E+009 days) Half-Life from Model Lake : 1.296E+012 hours (5.401E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 9.7e-006 1.36 1000 Water 35 360 1000 Soil 65 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 607 hr
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