Try beta.chemspider
2-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 2,6-difluorobenzoate
Fc1cccc(F)c1C(=O)OCC(=O)c2c(n(c(c2)C)CC/C3=C/CCCC3)C
InChI=1S/C23H25F2NO3/c1-15-13-18(16(2)26(15)12-11-17-7-4-3-5-8-17)21(27)14-29-23(28)22-19(24)9-6-10-20(22)25/h6-7,9-10,13H,3-5,8,11-12,14H2,1-2H3
STBRLCWWDDRJPF-UHFFFAOYSA-N
CSID:6037038, http://www.chemspider.com/Chemical-Structure.6037038.html (accessed 03:23, Jun 5, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.73 (Adapted Stein & Brown method) Melting Pt (deg C): 196.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-009 (Modified Grain method) Subcooled liquid VP: 2.11E-007 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): 0.005016 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.517E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -6.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7732 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4662 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3632 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9848 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): 2.81E-005 Pa (2.11E-007 mm Hg) Log Koa (Koawin est ): 13.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 5.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.794 Mackay model : 0.895 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.0823 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.799E+005 Log Koc: 5.447 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.669 (BCF = 4661) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 6.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808E+005 hours (7532 days) Half-Life from Model Lake : 1.972E+006 hours (8.217E+004 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.00174 0.397 1000 Water 0.907 4.32e+003 1000 Soil 41.6 8.64e+003 1000 Sediment 57.5 3.89e+004 0 Persistence Time: 1.04e+004 hr
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