Try beta.chemspider
{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furyl}[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CC1=NN(C(C1)(C(F)(F)F)O)C(=O)c2ccc(o2)COc3ccc4c(c3)CCC4
InChI=1S/C20H19F3N2O4/c1-12-10-19(27,20(21,22)23)25(24-12)18(26)17-8-7-16(29-17)11-28-15-6-5-13-3-2-4-14(13)9-15/h5-9,27H,2-4,10-11H2,1H3
FZMQSNAZSRPBEY-UHFFFAOYSA-N
CSID:2789026, http://www.chemspider.com/Chemical-Structure.2789026.html (accessed 19:11, May 21, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.80 (Adapted Stein & Brown method) Melting Pt (deg C): 202.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-011 (Modified Grain method) Subcooled liquid VP: 8.84E-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): 0.573 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.116E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -9.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4986 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5630 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7338 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): 1.18E-007 Pa (8.84E-010 mm Hg) Log Koa (Koawin est ): 13.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.5 Octanol/air (Koa) model: 15.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 360.8452 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.342 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3693 Log Koc: 3.567 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 = 2.614 (BCF = 411.4) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 7.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.561E+008 hours (6.504E+006 days) Half-Life from Model Lake : 1.703E+009 hours (7.095E+007 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.00408 0.549 1000 Water 5.47 4.32e+003 1000 Soil 89.4 8.64e+003 1000 Sediment 5.08 3.89e+004 0 Persistence Time: 5.29e+003 hr
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