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2-[(4-Bromophenyl)sulfanyl]-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
Cc1c2c(nc(n1)Sc3ccc(cc3)Br)CCC2
InChI=1S/C14H13BrN2S/c1-9-12-3-2-4-13(12)17-14(16-9)18-11-7-5-10(15)6-8-11/h5-8H,2-4H2,1H3
JFGYCJVRYCSUGY-UHFFFAOYSA-N
CSID:1222352, http://www.chemspider.com/Chemical-Structure.1222352.html (accessed 01:32, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.22 (Adapted Stein & Brown method) Melting Pt (deg C): 161.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-007 (Modified Grain method) Subcooled liquid VP: 9.71E-006 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): 0.3695 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.358E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -5.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6483 Biowin2 (Non-Linear Model) : 0.1825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1287 (months ) Biowin4 (Primary Survey Model) : 3.0252 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0941 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2810 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): 0.00129 Pa (9.71E-006 mm Hg) Log Koa (Koawin est ): 10.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00232 Octanol/air (Koa) model: 0.00409 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0772 Mackay model : 0.156 Octanol/air (Koa) model: 0.247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8327 E-12 cm3/molecule-sec Half-Life = 0.600 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.198 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.973E+004 Log Koc: 4.295 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 = 3.264 (BCF = 1837) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 2.07E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5071 hours (211.3 days) Half-Life from Model Lake : 5.547E+004 hours (2311 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.174 14.4 1000 Water 7.26 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 30.6 1.3e+004 0 Persistence Time: 2.63e+003 hr
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