Try beta.chemspider
N-(3-Hydroxypropyl)-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
c1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCC(=O)NCCCO)CCCC4
InChI=1S/C21H23N3O3S2/c25-12-6-11-22-17(26)13-28-21-23-19-18(15-9-4-5-10-16(15)29-19)20(27)24(21)14-7-2-1-3-8-14/h1-3,7-8,25H,4-6,9-13H2,(H,22,26)
VRGATVWDGYORMT-UHFFFAOYSA-N
CSID:1379339, http://www.chemspider.com/Chemical-Structure.1379339.html (accessed 03:20, Jul 4, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.85 (Adapted Stein & Brown method) Melting Pt (deg C): 297.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-019 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 2.243 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 177.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.122E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -16.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3595 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1738 (months ) Biowin4 (Primary Survey Model) : 3.6361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0154 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8055 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): 5.2E-014 Pa (3.9E-016 mm Hg) Log Koa (Koawin est ): 20.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E+007 Octanol/air (Koa) model: 4.93E+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 = 57.0441 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.250 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 : 4077 Log Koc: 3.610 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 = 1.311 (BCF = 20.45) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 3.51E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.457E+015 hours (1.44E+014 days) Half-Life from Model Lake : 3.771E+016 hours (1.571E+015 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.0079 4.5 1000 Water 9.6 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.747 1.3e+004 0 Persistence Time: 2.69e+003 hr
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