Try beta.chemspider
- 2 of 2 defined stereocentres
(5R,9R)-5,9,13-Trimethyltetradecanoic acid
O=C(O)CCC[C@@H](CCC[C@H](C)CCCC(C)C)C
InChI=1S/C17H34O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h14-16H,5-13H2,1-4H3,(H,18,19)/t15-,16-/m1/s1
AMCIEXNSDXERAY-HZPDHXFCSA-N
CSID:9463695, http://www.chemspider.com/Chemical-Structure.9463695.html (accessed 23:47, Jun 15, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.46 (Adapted Stein & Brown method) Melting Pt (deg C): 107.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000136 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): 0.03002 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-005 atm-m3/mole Group Method: 9.09E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.525E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -2.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6915 Biowin2 (Non-Linear Model) : 0.4530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9661 (weeks ) Biowin4 (Primary Survey Model) : 3.8431 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3831 Biowin6 (MITI Non-Linear Model): 0.3767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4409 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): 0.0181 Pa (0.000136 mm Hg) Log Koa (Koawin est ): 10.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000165 Octanol/air (Koa) model: 0.00265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00594 Mackay model : 0.0131 Octanol/air (Koa) model: 0.175 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6114 E-12 cm3/molecule-sec Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.939 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4090 Log Koc: 3.612 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 = 1.000 (BCF = 10) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 9.09E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 12.27 hours Half-Life from Model Lake : 271.8 hours (11.32 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.401 11.9 1000 Water 4 360 1000 Soil 28.6 720 1000 Sediment 67 3.24e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight