Try beta.chemspider
4-[(2-methylthiazol-4-yl)methylsulfanyl]-2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidine
Cc1nc(cs1)CSc2c3c(nc(n2)c4ccccc4)CCC3
InChI=1S/C18H17N3S2/c1-12-19-14(10-22-12)11-23-18-15-8-5-9-16(15)20-17(21-18)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3
SGYPVDUHOFVMBB-UHFFFAOYSA-N
CSID:822184, http://www.chemspider.com/Chemical-Structure.822184.html (accessed 20:55, Jul 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.52 (Adapted Stein & Brown method) Melting Pt (deg C): 206.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-010 (Modified Grain method) Subcooled liquid VP: 5.67E-008 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): 0.1474 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.036E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8780 Biowin2 (Non-Linear Model) : 0.8479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2464 (months ) Biowin4 (Primary Survey Model) : 3.1573 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3544 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2610 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): 7.56E-006 Pa (5.67E-008 mm Hg) Log Koa (Koawin est ): 14.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.397 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2463 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.603E+005 Log Koc: 5.663 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 = 3.526 (BCF = 3357) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.38E+007 hours (3.909E+006 days) Half-Life from Model Lake : 1.023E+009 hours (4.264E+007 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.000813 10.2 1000 Water 4.1 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 34.5 1.3e+004 0 Persistence Time: 4.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight