Try beta.chemspider
N-(Ethylcarbamoyl)-2-{[4-oxo-5-(2-thienyl)-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CCNC(=O)NC(=O)CSc1[nH]c(=O)c2c(csc2n1)c3cccs3
InChI=1S/C15H14N4O3S3/c1-2-16-14(22)17-10(20)7-25-15-18-12(21)11-8(6-24-13(11)19-15)9-4-3-5-23-9/h3-6H,2,7H2,1H3,(H,18,19,21)(H2,16,17,20,22)
BCGJRUWAGBKUTE-UHFFFAOYSA-N
CSID:3971218, http://www.chemspider.com/Chemical-Structure.3971218.html (accessed 02:12, Jul 8, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 783.29 (Adapted Stein & Brown method) Melting Pt (deg C): 344.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-019 (Modified Grain method) Subcooled liquid VP: 9.35E-016 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): 201.7 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.430E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -18.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7699 Biowin2 (Non-Linear Model) : 0.5246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2732 (weeks-months) Biowin4 (Primary Survey Model) : 3.4840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2047 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1192 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-013 Pa (9.35E-016 mm Hg) Log Koa (Koawin est ): 19.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+007 Octanol/air (Koa) model: 1.03E+007 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 = 122.8203 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs 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 : 1.192E+004 Log Koc: 4.076 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 = 0.396 (BCF = 2.488) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 1.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.551E+016 hours (3.146E+015 days) Half-Life from Model Lake : 8.237E+017 hours (3.432E+016 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000526 1.78 1000 Water 34.4 900 1000 Soil 65.5 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.16e+003 hr
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