Try beta.chemspider
- Double-bond stereo
5,6-Dimethyl-4-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}thieno[2,3-d]pyrimidine
Cc1c(sc2c1c(ncn2)SC/C=C/c3ccccc3)C
InChI=1S/C17H16N2S2/c1-12-13(2)21-17-15(12)16(18-11-19-17)20-10-6-9-14-7-4-3-5-8-14/h3-9,11H,10H2,1-2H3/b9-6+
RISHOHRSHQPKMO-RMKNXTFCSA-N
CSID:1491105, http://www.chemspider.com/Chemical-Structure.1491105.html (accessed 21:49, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.99 (Adapted Stein & Brown method) Melting Pt (deg C): 190.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-009 (Modified Grain method) Subcooled liquid VP: 4.14E-007 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): 0.1847 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.692E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -6.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8362 Biowin2 (Non-Linear Model) : 0.8213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3810 (weeks-months) Biowin4 (Primary Survey Model) : 3.2648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0234 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3829 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): 5.52E-005 Pa (4.14E-007 mm Hg) Log Koa (Koawin est ): 11.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0543 Octanol/air (Koa) model: 0.173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.663 Mackay model : 0.813 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.8290 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 264.4290 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.985 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.124 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.29E+005 Log Koc: 5.111 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 = 3.583 (BCF = 3824) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 1.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.214E+004 hours (3422 days) Half-Life from Model Lake : 8.962E+005 hours (3.734E+004 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.0174 0.801 1000 Water 6.61 900 1000 Soil 46.1 1.8e+003 1000 Sediment 47.3 8.1e+003 0 Persistence Time: 2.01e+003 hr
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