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N-[4-Methyl-4-(5-methyl-2-furyl)-2-pentanyl]-2-adamantanamine
Cc1ccc(o1)C(C)(C)CC(C)NC2C3CC4CC(C3)CC2C4
InChI=1S/C21H33NO/c1-13(12-21(3,4)19-6-5-14(2)23-19)22-20-17-8-15-7-16(10-17)11-18(20)9-15/h5-6,13,15-18,20,22H,7-12H2,1-4H3
UOSYWJGWNBCUAK-UHFFFAOYSA-N
CSID:2142821, http://www.chemspider.com/Chemical-Structure.2142821.html (accessed 09:31, Apr 26, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.97 (Adapted Stein & Brown method) Melting Pt (deg C): 126.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-006 (Modified Grain method) Subcooled liquid VP: 5.2E-005 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): 0.173 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.219E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -3.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6219 Biowin2 (Non-Linear Model) : 0.1813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2394 (months ) Biowin4 (Primary Survey Model) : 3.2139 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0932 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6649 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): 0.00693 Pa (5.2E-005 mm Hg) Log Koa (Koawin est ): 10.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000433 Octanol/air (Koa) model: 0.00505 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0335 Octanol/air (Koa) model: 0.288 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.8835 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.295 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.985E+005 Log Koc: 5.475 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 = 4.501 (BCF = 3.167e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 6.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 157.3 hours (6.553 days) Half-Life from Model Lake : 1865 hours (77.69 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.0104 0.977 1000 Water 1.72 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.45e+003 hr
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