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N-(2-Cyanoethyl)-N-[(5-formyl-2-furyl)methyl]methanesulfonamide
CS(=O)(=O)N(CCC#N)Cc1ccc(o1)C=O
InChI=1S/C10H12N2O4S/c1-17(14,15)12(6-2-5-11)7-9-3-4-10(8-13)16-9/h3-4,8H,2,6-7H2,1H3
QKZXSIUKBHOWJA-UHFFFAOYSA-N
CSID:1363137, http://www.chemspider.com/Chemical-Structure.1363137.html (accessed 21:27, Jul 1, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.42 (Adapted Stein & Brown method) Melting Pt (deg C): 155.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-007 (Modified Grain method) Subcooled liquid VP: 6.14E-006 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): 1125 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3785e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.453E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -10.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2172 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5728 (weeks-months) Biowin4 (Primary Survey Model) : 3.6094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4927 Biowin6 (MITI Non-Linear Model): 0.2888 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7329 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): 0.000819 Pa (6.14E-006 mm Hg) Log Koa (Koawin est ): 9.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00366 Octanol/air (Koa) model: 0.00243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.0258 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.65 Log Koc: 1.790 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: -0.34 (estimated) Volatilization from Water: Henry LC: 1.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.295E+008 hours (3.456E+007 days) Half-Life from Model Lake : 9.049E+009 hours (3.77E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.83e-005 4.21 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 977 hr
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