Try beta.chemspider
3-(2-Furylmethyl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
c1cc(oc1)Cn2c(=O)c3c4c(sc3nc2SCc5ccc(cc5)[N+](=O)[O-])CCCC4
InChI=1S/C22H19N3O4S2/c26-21-19-17-5-1-2-6-18(17)31-20(19)23-22(24(21)12-16-4-3-11-29-16)30-13-14-7-9-15(10-8-14)25(27)28/h3-4,7-11H,1-2,5-6,12-13H2
CISXZASOVNXAJR-UHFFFAOYSA-N
CSID:1180349, http://www.chemspider.com/Chemical-Structure.1180349.html (accessed 00:42, Jul 7, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.03 (Adapted Stein & Brown method) Melting Pt (deg C): 271.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-014 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.002542 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.996E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -14.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5461 Biowin2 (Non-Linear Model) : 0.1096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8234 (months ) Biowin4 (Primary Survey Model) : 3.1534 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8239 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1121 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): 2.04E-009 Pa (1.53E-011 mm Hg) Log Koa (Koawin est ): 20.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+003 Octanol/air (Koa) model: 9.89E+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 = 150.7361 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.722E+006 Log Koc: 6.571 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 = 4.129 (BCF = 1.346e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 1.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+013 hours (4.598E+011 days) Half-Life from Model Lake : 1.204E+014 hours (5.016E+012 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 3.02e-005 1.7 1000 Water 1.87 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 5.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight