Try beta.chemspider
- Double-bond stereo
N-Methyl-N-[(9Z)-9-octadecenoyl]-beta-alanine
CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCC(=O)O
InChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(2)20-19-22(25)26/h10-11H,3-9,12-20H2,1-2H3,(H,25,26)/b11-10-
ZRNBEAAEJJLWTJ-KHPPLWFESA-N
CSID:4941115, http://www.chemspider.com/Chemical-Structure.4941115.html (accessed 01:50, May 7, 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) = 6.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.76 (Adapted Stein & Brown method) Melting Pt (deg C): 203.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-010 (Modified Grain method) Subcooled liquid VP: 5.59E-008 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): 0.006169 log Kow used: 6.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056623 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 : 4.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.637E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (KowWin est) Log Kaw used: -8.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9638 Biowin2 (Non-Linear Model) : 0.9511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9956 (weeks ) Biowin4 (Primary Survey Model) : 4.1775 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7302 Biowin6 (MITI Non-Linear Model): 0.7114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2469 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): 7.45E-006 Pa (5.59E-008 mm Hg) Log Koa (Koawin est ): 15.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.403 Octanol/air (Koa) model: 1.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.7226 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.3226 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.287 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.196 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.153E+004 Log Koc: 4.499 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 = 1.750 (BCF = 56.23) log Kow used: 6.90 (estimated) Volatilization from Water: Henry LC: 4.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.575E+007 hours (1.073E+006 days) Half-Life from Model Lake : 2.809E+008 hours (1.17E+007 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.00706 1.16 1000 Water 3.69 360 1000 Soil 39.8 720 1000 Sediment 56.5 3.24e+003 0 Persistence Time: 1.5e+003 hr
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