Try beta.chemspider
N-[2-(Adamantan-1-yloxy)ethyl]-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)NCCOC23CC4CC(C2)CC(C4)C3
InChI=1S/C23H33NO2/c1-22(2,3)20-6-4-19(5-7-20)21(25)24-8-9-26-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-7,16-18H,8-15H2,1-3H3,(H,24,25)
UXQBIECXIXQNQB-UHFFFAOYSA-N
CSID:2996515, http://www.chemspider.com/Chemical-Structure.2996515.html (accessed 22:41, May 9, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.95 (Adapted Stein & Brown method) Melting Pt (deg C): 202.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-009 (Modified Grain method) Subcooled liquid VP: 9.86E-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): 0.05187 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.190E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0732 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9264 (months ) Biowin4 (Primary Survey Model) : 3.2236 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2064 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8277 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): 1.31E-005 Pa (9.86E-008 mm Hg) Log Koa (Koawin est ): 13.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 22.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4605 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.234 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.895E+004 Log Koc: 4.590 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 = 3.848 (BCF = 7041) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 2.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.159E+006 hours (2.149E+005 days) Half-Life from Model Lake : 5.628E+007 hours (2.345E+006 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.00643 4.47 1000 Water 2.71 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 47 1.3e+004 0 Persistence Time: 4.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight