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- Double-bond stereo
N-Cyclohexyl-N-[(9Z)-9-octadecenoyl]glycine
CCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)O)C1CCCCC1
InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)27(23-26(29)30)24-20-17-16-18-21-24/h9-10,24H,2-8,11-23H2,1H3,(H,29,30)/b10-9-
DIZJYGAQZVSKEJ-KTKRTIGZSA-N
CSID:20138471, http://www.chemspider.com/Chemical-Structure.20138471.html (accessed 01:59, Jul 4, 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) = 9.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.34 (Adapted Stein & Brown method) Melting Pt (deg C): 230.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-011 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 3.794e-005 log Kow used: 9.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030776 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 : 1.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.442E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.10 (KowWin est) Log Kaw used: -7.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9381 Biowin2 (Non-Linear Model) : 0.9002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8761 (weeks ) Biowin4 (Primary Survey Model) : 4.0994 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6306 Biowin6 (MITI Non-Linear Model): 0.4863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2601 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): 3.65E-007 Pa (2.74E-009 mm Hg) Log Koa (Koawin est ): 16.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21 Octanol/air (Koa) model: 6.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5641 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 123.1641 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.042 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.995E+004 Log Koc: 4.903 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: 9.10 (estimated) Volatilization from Water: Henry LC: 1.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+006 hours (4.21E+004 days) Half-Life from Model Lake : 1.102E+007 hours (4.592E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0388 1.08 1000 Water 3.71 360 1000 Soil 28.8 720 1000 Sediment 67.5 3.24e+003 0 Persistence Time: 1.26e+003 hr
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