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- Charge
N-{2-[3-(4-Methylphenyl)adamantan-1-yl]-2-oxoethyl}-N-propyl-1-propanaminium
CCC[NH+](CCC)CC(=O)C12CC3CC(C1)CC(C3)(C2)c4ccc(cc4)C
InChI=1S/C25H37NO/c1-4-10-26(11-5-2)17-23(27)25-15-20-12-21(16-25)14-24(13-20,18-25)22-8-6-19(3)7-9-22/h6-9,20-21H,4-5,10-18H2,1-3H3/p+1
SCLSMFVVQCGLGK-UHFFFAOYSA-O
CSID:3272320, http://www.chemspider.com/Chemical-Structure.3272320.html (accessed 04:50, Jun 1, 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.28 (Adapted Stein & Brown method) Melting Pt (deg C): 173.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-006 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): 0.05385 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.485E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -5.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0609 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6105 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6318 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2522 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7230 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 12.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.6580 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.061E+005 Log Koc: 5.906 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 = 4.676 (BCF = 4.74e+004) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 1.49E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7536 hours (314 days) Half-Life from Model Lake : 8.237E+004 hours (3432 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00831 2.01 1000 Water 0.839 4.32e+003 1000 Soil 41.2 8.64e+003 1000 Sediment 57.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
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