Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2R)-2-(Hexadecylcarbamoyl)cyclohexanecarboxylic acid
CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-23(26)21-18-15-16-19-22(21)24(27)28/h21-22H,2-20H2,1H3,(H,25,26)(H,27,28)/t21-,22+/m1/s1
VETZLLXJQUEXRH-YADHBBJMSA-N
CSID:10013559, http://www.chemspider.com/Chemical-Structure.10013559.html (accessed 21:51, Jun 16, 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) = 8.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.71 (Adapted Stein & Brown method) Melting Pt (deg C): 235.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-012 (Modified Grain method) Subcooled liquid VP: 1.48E-009 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): 0.0003785 log Kow used: 8.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014569 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 : 2.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.085E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.12 (KowWin est) Log Kaw used: -9.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9505 Biowin2 (Non-Linear Model) : 0.9288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9336 (weeks ) Biowin4 (Primary Survey Model) : 4.1370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6884 Biowin6 (MITI Non-Linear Model): 0.5680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0464 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): 1.97E-007 Pa (1.48E-009 mm Hg) Log Koa (Koawin est ): 17.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.2 Octanol/air (Koa) model: 3.4E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.3163 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.656 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.593E+005 Log Koc: 5.202 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: 8.12 (estimated) Volatilization from Water: Henry LC: 2.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.998E+007 hours (2.083E+006 days) Half-Life from Model Lake : 5.452E+008 hours (2.272E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0823 5.31 1000 Water 3.42 360 1000 Soil 35 720 1000 Sediment 61.5 3.24e+003 0 Persistence Time: 1.44e+003 hr
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