Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-6-Chloro-7-(2-methyl-2-propanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CC(C)(C)C1=C(C=C2C=C([C@H](OC2=C1)C(F)(F)F)C(=O)O)Cl
InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1
QGCKNIAMHUUUDI-LBPRGKRZSA-N
CSID:8034613, http://www.chemspider.com/Chemical-Structure.8034613.html (accessed 01:23, Apr 30, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.97 (Adapted Stein & Brown method) Melting Pt (deg C): 146.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method) Subcooled liquid VP: 2.68E-005 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): 0.3951 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.062035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.761E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -6.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.967 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0940 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8343 (months ) Biowin4 (Primary Survey Model) : 3.2343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2550 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0007 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): 0.00357 Pa (2.68E-005 mm Hg) Log Koa (Koawin est ): 11.967 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00084 Octanol/air (Koa) model: 0.228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0294 Mackay model : 0.0629 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2817 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.835 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3146 Log Koc: 3.498 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 = 0.750 (BCF = 5.623) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 7.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.344E+005 hours (5600 days) Half-Life from Model Lake : 1.466E+006 hours (6.11E+004 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0126 1.49 1000 Water 4.88 1.44e+003 1000 Soil 54.9 2.88e+003 1000 Sediment 40.2 1.3e+004 0 Persistence Time: 3.4e+003 hr
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