Try beta.chemspider
- Double-bond stereo
(2E)-N-(2-Hydroxy-1-{4-[(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,5-dihydro-1,3-thiazol-2-yl}ethyl)-2-(nitrosomethylene)-2,3-dihydro-1,3-thiazole-4-carboxamide
O=C(C=1NC(/SC=1)=C\N=O)NC(C/3=N/C(C(=O)N2C(=O)\C=C(\OC)C2)CS\3)CO
InChI=1S/C16H17N5O6S2/c1-27-8-2-13(23)21(4-8)16(25)11-7-29-15(20-11)9(5-22)19-14(24)10-6-28-12(18-10)3-17-26/h2-3,6,9,11,18,22H,4-5,7H2,1H3,(H,19,24)/b12-3+
NZGOIHZOTAJJCD-KGVSQERTSA-N
CSID:8586367, http://www.chemspider.com/Chemical-Structure.8586367.html (accessed 17:33, May 16, 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) = -1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.48 (Adapted Stein & Brown method) Melting Pt (deg C): 311.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-020 (Modified Grain method) Subcooled liquid VP: 3.7E-017 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): 3203 log Kow used: -1.85 (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 Imides Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.026E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.85 (KowWin est) Log Kaw used: -22.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7137 Biowin2 (Non-Linear Model) : 0.1490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3495 (weeks-months) Biowin4 (Primary Survey Model) : 3.5821 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2031 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3196 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): 4.93E-015 Pa (3.7E-017 mm Hg) Log Koa (Koawin est ): 20.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08E+008 Octanol/air (Koa) model: 1.93E+008 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 = 214.7766 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.037500 E-17 cm3/molecule-sec Half-Life = 0.190 Days (at 7E11 mol/cm3) Half-Life = 4.556 Hrs 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 : 1045 Log Koc: 3.019 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: -1.85 (estimated) Volatilization from Water: Henry LC: 4.4E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.789E+021 hours (1.162E+020 days) Half-Life from Model Lake : 3.043E+022 hours (1.268E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.63e-007 0.947 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight