6-Phenyl-2-chromanecarboxylic acid
c1ccc(cc1)c2ccc3c(c2)CCC(O3)C(=O)O
InChI=1S/C16H14O3/c17-16(18)15-9-7-13-10-12(6-8-14(13)19-15)11-4-2-1-3-5-11/h1-6,8,10,15H,7,9H2,(H,17,18)
ZYRDNNPPLSXOHV-UHFFFAOYSA-N
CSID:2284866, http://www.chemspider.com/Chemical-Structure.2284866.html (accessed 00:37, Apr 19, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.75 (Adapted Stein & Brown method) Melting Pt (deg C): 160.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-007 (Modified Grain method) Subcooled liquid VP: 2.74E-006 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): 38.89 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.636E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -7.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0138 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8909 (weeks ) Biowin4 (Primary Survey Model) : 3.8799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3742 Biowin6 (MITI Non-Linear Model): 0.1955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4533 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): 0.000365 Pa (2.74E-006 mm Hg) Log Koa (Koawin est ): 11.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00821 Octanol/air (Koa) model: 0.0353 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.229 Mackay model : 0.396 Octanol/air (Koa) model: 0.739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1024 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1383 Log Koc: 3.141 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 = 0.500 (BCF = 3.162) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 8.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+006 hours (4.676E+004 days) Half-Life from Model Lake : 1.224E+007 hours (5.101E+005 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.019 7.11 1000 Water 16.2 360 1000 Soil 82.7 720 1000 Sediment 1.06 3.24e+003 0 Persistence Time: 773 hr
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