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4-{[(3-Ethyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzonitrile
CCn1c(=O)c2c3c(sc2nc1SCc4ccc(cc4)C#N)CCCC3
InChI=1S/C20H19N3OS2/c1-2-23-19(24)17-15-5-3-4-6-16(15)26-18(17)22-20(23)25-12-14-9-7-13(11-21)8-10-14/h7-10H,2-6,12H2,1H3
MUCIQZMPUPBRKJ-UHFFFAOYSA-N
CSID:1509976, http://www.chemspider.com/Chemical-Structure.1509976.html (accessed 02:14, Jul 4, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.74 (Adapted Stein & Brown method) Melting Pt (deg C): 242.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-012 (Modified Grain method) Subcooled liquid VP: 6.07E-010 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): 0.05145 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.595E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -12.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1924 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0698 (months ) Biowin4 (Primary Survey Model) : 3.3005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2695 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6580 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): 8.09E-008 Pa (6.07E-010 mm Hg) Log Koa (Koawin est ): 18.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.1 Octanol/air (Koa) model: 3.38E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5170 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.619E+005 Log Koc: 5.209 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 = 3.469 (BCF = 2944) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 4.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.508E+011 hours (1.045E+010 days) Half-Life from Model Lake : 2.736E+012 hours (1.14E+011 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 3.57e-005 5.08 1000 Water 4.43 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 31.8 1.3e+004 0 Persistence Time: 4.13e+003 hr
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