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4-(sec-Butylsulfanyl)-7-(3-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CCC(C)Sc1c2c(cn(c2ncn1)c3cccc(c3)F)c4ccccc4
InChI=1S/C22H20FN3S/c1-3-15(2)27-22-20-19(16-8-5-4-6-9-16)13-26(21(20)24-14-25-22)18-11-7-10-17(23)12-18/h4-15H,3H2,1-2H3
DMGZYKXGFUHHJL-UHFFFAOYSA-N
CSID:4165175, http://www.chemspider.com/Chemical-Structure.4165175.html (accessed 19:00, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.40 (Adapted Stein & Brown method) Melting Pt (deg C): 221.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-011 (Modified Grain method) Subcooled liquid VP: 9.37E-009 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): 0.02198 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.690E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -10.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1141 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9801 (months ) Biowin4 (Primary Survey Model) : 3.3215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3035 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2945 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): 1.25E-006 Pa (9.37E-009 mm Hg) Log Koa (Koawin est ): 16.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4 Octanol/air (Koa) model: 2.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.7262 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.577E+006 Log Koc: 6.661 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 = 4.063 (BCF = 1.156e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 4.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.741E+009 hours (1.142E+008 days) Half-Life from Model Lake : 2.99E+010 hours (1.246E+009 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.000141 1.13 1000 Water 2.01 1.44e+003 1000 Soil 47.6 2.88e+003 1000 Sediment 50.4 1.3e+004 0 Persistence Time: 5.49e+003 hr
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