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N-(Cholestan-3-yl)-N-methylacetamide
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C(=O)C)C)C
InChI=1S/C30H53NO/c1-20(2)9-8-10-21(3)26-13-14-27-25-12-11-23-19-24(31(7)22(4)32)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-21,23-28H,8-19H2,1-7H3
ATBWZSYTHJUAJE-UHFFFAOYSA-N
CSID:481942, http://www.chemspider.com/Chemical-Structure.481942.html (accessed 13:51, May 23, 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) = 8.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.70 (Adapted Stein & Brown method) Melting Pt (deg C): 197.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method) Subcooled liquid VP: 8.91E-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): 3.558e-005 log Kow used: 8.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00092208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.199E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.97 (KowWin est) Log Kaw used: -3.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3786 Biowin2 (Non-Linear Model) : 0.0172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7401 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1060 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0442 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0544 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): 1.19E-005 Pa (8.91E-008 mm Hg) Log Koa (Koawin est ): 12.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.253 Octanol/air (Koa) model: 1.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2412 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.614E+006 Log Koc: 6.882 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 = 2.109 (BCF = 128.7) log Kow used: 8.97 (estimated) Volatilization from Water: Henry LC: 3.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 385.2 hours (16.05 days) Half-Life from Model Lake : 4379 hours (182.4 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0139 3.93 1000 Water 0.724 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.8 3.89e+004 0 Persistence Time: 1.12e+004 hr
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