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N-Stearoylvaline
CC(C)C(NC(=O)CCCCCCCCCCCCCCCCC)C(O)=O
InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27)
SIPMISGYHBUSIB-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 8.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.31 (Adapted Stein & Brown method) Melting Pt (deg C): 223.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-011 (Modified Grain method) Subcooled liquid VP: 7.45E-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): 0.0004144 log Kow used: 8.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019671 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 : 7.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.894E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.16 (KowWin est) Log Kaw used: -7.489 (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) : 0.9562 Biowin2 (Non-Linear Model) : 0.9393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9602 (weeks ) Biowin4 (Primary Survey Model) : 4.1543 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5692 Biowin6 (MITI Non-Linear Model): 0.5504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0173 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): 9.93E-007 Pa (7.45E-009 mm Hg) Log Koa (Koawin est ): 15.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02 Octanol/air (Koa) model: 1.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1061 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.939E+004 Log Koc: 4.841 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: 8.16 (estimated) Volatilization from Water: Henry LC: 7.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+006 hours (6.025E+004 days) Half-Life from Model Lake : 1.578E+007 hours (6.573E+005 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 0.147 6.24 1000 Water 3.56 360 1000 Soil 32.2 720 1000 Sediment 64.1 3.24e+003 0 Persistence Time: 1.35e+003 hr
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