https://www.chemspider.com
7-Phenylheptanoic acid
c1ccc(cc1)CCCCCCC(=O)O
InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
ZVSXKFNTWOIGJI-UHFFFAOYSA-N
CSID:454436, http://www.chemspider.com/Chemical-Structure.454436.html (accessed 02:28, Mar 15, 2025)
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) = 4.25 Log Kow (Exper. database match) = 3.63 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.36 (Adapted Stein & Brown method) Melting Pt (deg C): 105.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-005 (Modified Grain method) Subcooled liquid VP: 0.000249 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): 80.11 log Kow used: 3.63 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.095 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 : 1.82E-007 atm-m3/mole Group Method: 3.46E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.359E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (exp database) Log Kaw used: -5.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9048 Biowin2 (Non-Linear Model) : 0.9568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0551 (weeks ) Biowin4 (Primary Survey Model) : 3.8720 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5121 Biowin6 (MITI Non-Linear Model): 0.5814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7720 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0332 Pa (0.000249 mm Hg) Log Koa (Koawin est ): 8.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E-005 Octanol/air (Koa) model: 0.000141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00325 Mackay model : 0.00718 Octanol/air (Koa) model: 0.0111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0277 E-12 cm3/molecule-sec Half-Life = 0.821 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 558.8 Log Koc: 2.747 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: 3.63 (expkow database) Volatilization from Water: Henry LC: 3.46E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.431E+004 hours (1013 days) Half-Life from Model Lake : 2.653E+005 hours (1.105E+004 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.421 19.7 1000 Water 18.2 360 1000 Soil 80.3 720 1000 Sediment 1.06 3.24e+003 0 Persistence Time: 667 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight
