Try beta.chemspider
3-(4-Chloro-3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one
Cc1cc(cc(c1Cl)C)Oc2c(=O)c3ccc(c(c3oc2C(F)(F)F)CN4CCN(CC4)C)O
InChI=1S/C24H24ClF3N2O4/c1-13-10-15(11-14(2)19(13)25)33-22-20(32)16-4-5-18(31)17(12-30-8-6-29(3)7-9-30)21(16)34-23(22)24(26,27)28/h4-5,10-11,31H,6-9,12H2,1-3H3
NDDUOPIFEWMXSJ-UHFFFAOYSA-N
CSID:4568885, http://www.chemspider.com/Chemical-Structure.4568885.html (accessed 20:03, Aug 6, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.33 (Adapted Stein & Brown method) Melting Pt (deg C): 238.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-013 (Modified Grain method) Subcooled liquid VP: 9.81E-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): 3.41 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.184E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -14.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1066 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6398 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1497 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1657 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3633 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): 1.31E-008 Pa (9.81E-011 mm Hg) Log Koa (Koawin est ): 19.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 229 Octanol/air (Koa) model: 6.62E+006 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 = 291.5991 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.410 Min Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min 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 : 4.703E+005 Log Koc: 5.672 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 = 2.003 (BCF = 100.8) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 3.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.615E+013 hours (1.506E+012 days) Half-Life from Model Lake : 3.944E+014 hours (1.643E+013 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 8.14e-007 0.328 1000 Water 3.47 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 6.71 3.89e+004 0 Persistence Time: 8.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight