Try beta.chemspider
- Double-bond stereo
(2Z)-N-(5-Chloro-2-methoxyphenyl)-8-methoxy-3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-imine
Cc1ccc(cc1)S(=O)(=O)c\2cc3cccc(c3o/c2=N\c4cc(ccc4OC)Cl)OC
InChI=1S/C24H20ClNO5S/c1-15-7-10-18(11-8-15)32(27,28)22-13-16-5-4-6-21(30-3)23(16)31-24(22)26-19-14-17(25)9-12-20(19)29-2/h4-14H,1-3H3/b26-24-
BNWLRBQATVLIQA-LCUIJRPUSA-N
CSID:1598943, http://www.chemspider.com/Chemical-Structure.1598943.html (accessed 16:16, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.85 (Adapted Stein & Brown method) Melting Pt (deg C): 252.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-013 (Modified Grain method) Subcooled liquid VP: 1.72E-010 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): 0.03636 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.710E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -11.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6599 Biowin2 (Non-Linear Model) : 0.3529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7630 (months ) Biowin4 (Primary Survey Model) : 3.0901 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1587 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7689 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 16.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 4.67E+003 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 = 114.1590 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 3.111E+006 Log Koc: 6.493 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 = 3.345 (BCF = 2213) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 2.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.542E+009 hours (2.309E+008 days) Half-Life from Model Lake : 6.046E+010 hours (2.519E+009 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00585 1.92 1000 Water 5.45 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 28.4 1.3e+004 0 Persistence Time: 3.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight