4-({[5-(2-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
c1ccc(c(c1)c2nnc(o2)CSc3c4c5c(sc4ncn3)CCCC5)[N+](=O)[O-]
InChI=1S/C19H15N5O3S2/c25-24(26)13-7-3-1-5-11(13)17-23-22-15(27-17)9-28-18-16-12-6-2-4-8-14(12)29-19(16)21-10-20-18/h1,3,5,7,10H,2,4,6,8-9H2
ISDIAGXAAKEAEE-UHFFFAOYSA-N
CSID:2389726, http://www.chemspider.com/Chemical-Structure.2389726.html (accessed 23:28, Apr 17, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.80 (Adapted Stein & Brown method) Melting Pt (deg C): 271.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-014 (Modified Grain method) Subcooled liquid VP: 1.46E-011 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): 0.2304 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.852E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -13.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3493 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9396 (months ) Biowin4 (Primary Survey Model) : 2.9884 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8278 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3461 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): 1.95E-009 Pa (1.46E-011 mm Hg) Log Koa (Koawin est ): 17.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+003 Octanol/air (Koa) model: 4.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.5502 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.111E+005 Log Koc: 5.614 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 = 2.523 (BCF = 333.7) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 2.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.591E+011 hours (2.33E+010 days) Half-Life from Model Lake : 6.099E+012 hours (2.541E+011 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.00111 1.3 1000 Water 8.38 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 3.98 1.3e+004 0 Persistence Time: 2.91e+003 hr
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