Try beta.chemspider
1-[4-(Adamantan-1-yl)phenoxy]-3-(isopropylamino)-2-propanol
CC(C)NCC(COc1ccc(cc1)C23CC4CC(C2)CC(C4)C3)O
InChI=1S/C22H33NO2/c1-15(2)23-13-20(24)14-25-21-5-3-19(4-6-21)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,15-18,20,23-24H,7-14H2,1-2H3
AVLMICYHKNEDLK-UHFFFAOYSA-N
CSID:2050239, http://www.chemspider.com/Chemical-Structure.2050239.html (accessed 15:30, Apr 25, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.11 (Adapted Stein & Brown method) Melting Pt (deg C): 165.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-010 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 3.457 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.200E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8445 Biowin2 (Non-Linear Model) : 0.7076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3542 (weeks-months) Biowin4 (Primary Survey Model) : 3.4485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3343 Biowin6 (MITI Non-Linear Model): 0.0606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4324 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): 3.41E-006 Pa (2.56E-008 mm Hg) Log Koa (Koawin est ): 14.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.879 Octanol/air (Koa) model: 66.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.5872 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.830 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.024E+004 Log Koc: 4.605 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 = 2.527 (BCF = 336.8) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 9.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.096E+008 hours (4.567E+006 days) Half-Life from Model Lake : 1.196E+009 hours (4.982E+007 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.00233 1.66 1000 Water 8.09 900 1000 Soil 71.7 1.8e+003 1000 Sediment 20.2 8.1e+003 0 Persistence Time: 2.22e+003 hr
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