Try beta.chemspider
2-{[(Mesityloxy)acetyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1cc(c(c(c1)C)OCC(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCC4CCCO4)C
InChI=1S/C25H32N2O4S/c1-15-11-16(2)23(17(3)12-15)31-14-21(28)27-25-22(19-8-4-5-9-20(19)32-25)24(29)26-13-18-7-6-10-30-18/h11-12,18H,4-10,13-14H2,1-3H3,(H,26,29)(H,27,28)
KRACJMZYCLOZTL-UHFFFAOYSA-N
CSID:4386598, http://www.chemspider.com/Chemical-Structure.4386598.html (accessed 07:54, Jul 6, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.17 (Adapted Stein & Brown method) Melting Pt (deg C): 296.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-016 (Modified Grain method) Subcooled liquid VP: 5.66E-013 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): 0.01042 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.056E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -13.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0084 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6407 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0430 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4373 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): 7.55E-011 Pa (5.66E-013 mm Hg) Log Koa (Koawin est ): 19.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E+004 Octanol/air (Koa) model: 2.07E+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 = 236.9203 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.004E+004 Log Koc: 4.002 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 = 3.911 (BCF = 8141) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 2.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.405E+012 hours (1.835E+011 days) Half-Life from Model Lake : 4.806E+013 hours (2.002E+012 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.000876 1.08 1000 Water 1.27 4.32e+003 1000 Soil 58.8 8.64e+003 1000 Sediment 39.9 3.89e+004 0 Persistence Time: 1.21e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight