Try beta.chemspider
3-Methyltetradecanedioic acid
O=C(O)CCCCCCCCCCC(CC(=O)O)C
InChI=1S/C15H28O4/c1-13(12-15(18)19)10-8-6-4-2-3-5-7-9-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
HTLFNPZXCRJHSI-UHFFFAOYSA-N
CSID:7822611, http://www.chemspider.com/Chemical-Structure.7822611.html (accessed 04:22, Jun 1, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.07 (Adapted Stein & Brown method) Melting Pt (deg C): 159.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-007 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 5.454 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9394 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 : 1.22E-010 atm-m3/mole Group Method: 2.18E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.229E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -8.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7632 Biowin2 (Non-Linear Model) : 0.6052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3264 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2259 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7574 Biowin6 (MITI Non-Linear Model): 0.8286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2501 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): 0.000596 Pa (4.47E-006 mm Hg) Log Koa (Koawin est ): 12.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00503 Octanol/air (Koa) model: 1.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.287 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5830 E-12 cm3/molecule-sec Half-Life = 0.576 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.907 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4658 Log Koc: 3.668 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: 4.57 (estimated) Volatilization from Water: Henry LC: 2.18E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.433E+007 hours (1.847E+006 days) Half-Life from Model Lake : 4.836E+008 hours (2.015E+007 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00075 13.8 1000 Water 17 208 1000 Soil 78.2 416 1000 Sediment 4.75 1.87e+003 0 Persistence Time: 486 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight