Try beta.chemspider
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl)acetamide
COc1ccc(cc1OC)CCNC(=O)Cn2cnc3c(c2=O)c4c(s3)CCCC4
InChI=1S/C22H25N3O4S/c1-28-16-8-7-14(11-17(16)29-2)9-10-23-19(26)12-25-13-24-21-20(22(25)27)15-5-3-4-6-18(15)30-21/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,23,26)
YCDKTLWNAPNHDO-UHFFFAOYSA-N
CSID:1008268, http://www.chemspider.com/Chemical-Structure.1008268.html (accessed 15:58, May 5, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.84 (Adapted Stein & Brown method) Melting Pt (deg C): 278.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.96E-015 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 6.552 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.551E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -13.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3921 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8052 (months ) Biowin4 (Primary Survey Model) : 3.5904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0931 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9030 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): 8.33E-010 Pa (6.25E-012 mm Hg) Log Koa (Koawin est ): 16.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.6E+003 Octanol/air (Koa) model: 3.13E+003 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 = 106.7449 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.202 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 : 5.211E+004 Log Koc: 4.717 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 = 1.552 (BCF = 35.68) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 1.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.427E+011 hours (3.095E+010 days) Half-Life from Model Lake : 8.102E+012 hours (3.376E+011 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.00228 2.4 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.239 1.3e+004 0 Persistence Time: 2.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight