Try beta.chemspider
- Double-bond stereo
3-[(E)-(3-Iodo-4-methoxybenzylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
COc1ccc(cc1I)/C=N/n2cnc3c(c2=O)c4c(s3)CCCC4
InChI=1S/C18H16IN3O2S/c1-24-14-7-6-11(8-13(14)19)9-21-22-10-20-17-16(18(22)23)12-4-2-3-5-15(12)25-17/h6-10H,2-5H2,1H3/b21-9+
NWXDRJLZFDIJHT-ZVBGSRNCSA-N
CSID:5273280, http://www.chemspider.com/Chemical-Structure.5273280.html (accessed 09:26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.95 (Adapted Stein & Brown method) Melting Pt (deg C): 234.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-012 (Modified Grain method) Subcooled liquid VP: 1.75E-009 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): 0.2435 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.421E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -8.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1007 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0678 (months ) Biowin4 (Primary Survey Model) : 3.1265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7543 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2407 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): 2.33E-007 Pa (1.75E-009 mm Hg) Log Koa (Koawin est ): 12.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 1.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.7318 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.149 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.206E+005 Log Koc: 5.081 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 = 2.627 (BCF = 423.5) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 7.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+007 hours (6.704E+005 days) Half-Life from Model Lake : 1.755E+008 hours (7.313E+006 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.0148 0.595 1000 Water 12.2 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 1.81e+003 hr
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