Try beta.chemspider
2-[(3-Cyclohexyl-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
C1CCc2c(sc3c2c(=O)n(c(n3)SCC(=O)N)C4CCCCC4)CC1
InChI=1S/C19H25N3O2S2/c20-15(23)11-25-19-21-17-16(13-9-5-2-6-10-14(13)26-17)18(24)22(19)12-7-3-1-4-8-12/h12H,1-11H2,(H2,20,23)
QKSGVRGKXHRIOX-UHFFFAOYSA-N
CSID:1470071, http://www.chemspider.com/Chemical-Structure.1470071.html (accessed 18:18, Jun 15, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.50 (Adapted Stein & Brown method) Melting Pt (deg C): 263.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-013 (Modified Grain method) Subcooled liquid VP: 4.16E-011 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): 0.5641 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.224E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -12.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0908 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0758 (months ) Biowin4 (Primary Survey Model) : 3.5566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0912 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4379 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): 5.55E-009 Pa (4.16E-011 mm Hg) Log Koa (Koawin est ): 17.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 541 Octanol/air (Koa) model: 6.31E+004 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 = 66.3554 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.934 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 : 2.461E+004 Log Koc: 4.391 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 = 2.714 (BCF = 518.2) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.526E+011 hours (1.886E+010 days) Half-Life from Model Lake : 4.937E+012 hours (2.057E+011 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.00044 3.87 1000 Water 7.84 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.58 1.3e+004 0 Persistence Time: 3.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight