Try beta.chemspider
4-{[2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl]sulfanyl}-5,6-dimethylthieno[2,3-d]pyrimidine
Cc1cc(cc(c1CSc2c3c(c(sc3ncn2)C)C)C)C(C)(C)C
InChI=1S/C21H26N2S2/c1-12-8-16(21(5,6)7)9-13(2)17(12)10-24-19-18-14(3)15(4)25-20(18)23-11-22-19/h8-9,11H,10H2,1-7H3
GXVBAQYRIZPVQG-UHFFFAOYSA-N
CSID:2696591, http://www.chemspider.com/Chemical-Structure.2696591.html (accessed 07:28, Apr 25, 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) = 7.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.22 (Adapted Stein & Brown method) Melting Pt (deg C): 205.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-010 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 0.001016 log Kow used: 7.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0065308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.074E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.80 (KowWin est) Log Kaw used: -5.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6059 Biowin2 (Non-Linear Model) : 0.1587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8687 (months ) Biowin4 (Primary Survey Model) : 2.8855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1867 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5176 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): 9.15E-006 Pa (6.86E-008 mm Hg) Log Koa (Koawin est ): 13.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 6.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.0378 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.399E+005 Log Koc: 5.869 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 = 3.716 (BCF = 5199) log Kow used: 7.80 (estimated) Volatilization from Water: Henry LC: 5.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.076E+004 hours (864.9 days) Half-Life from Model Lake : 2.266E+005 hours (9442 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0104 1.09 1000 Water 1.41 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.73e+003 hr
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