Try beta.chemspider
- Double-bond stereo
(2E)-4-[(3-Carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino]-4-oxo-2-butenoic acid
C1CCCCCc2c(c(c(s2)NC(=O)/C=C/C(=O)O)C(=O)N)CCCC1
InChI=1S/C19H26N2O4S/c20-18(25)17-13-9-7-5-3-1-2-4-6-8-10-14(13)26-19(17)21-15(22)11-12-16(23)24/h11-12H,1-10H2,(H2,20,25)(H,21,22)(H,23,24)/b12-11+
MJRYERHSCVVTDL-VAWYXSNFSA-N
CSID:4729474, http://www.chemspider.com/Chemical-Structure.4729474.html (accessed 06:27, Jun 13, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.54 (Adapted Stein & Brown method) Melting Pt (deg C): 282.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-015 (Modified Grain method) Subcooled liquid VP: 3.68E-012 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): 0.1729 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -14.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1697 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4692 (weeks-months) Biowin4 (Primary Survey Model) : 3.9610 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0794 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4636 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): 4.91E-010 Pa (3.68E-012 mm Hg) Log Koa (Koawin est ): 20.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E+003 Octanol/air (Koa) model: 2.9E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.0310 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.9620 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 528.5 Log Koc: 2.723 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 = 0.750 (BCF = 5.623) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 2.79E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.083E+013 hours (1.701E+012 days) Half-Life from Model Lake : 4.454E+014 hours (1.856E+013 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 7.92e-005 1.15 1000 Water 7.48 900 1000 Soil 69.9 1.8e+003 1000 Sediment 22.6 8.1e+003 0 Persistence Time: 2.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight