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N-[1-(Adamantan-1-yl)ethyl]-2-(6,7-dihydro-5H-indeno[5,6-b]furan-3-yl)acetamide
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)Cc4coc5c4cc6c(c5)CCC6
InChI=1S/C25H31NO2/c1-15(25-11-16-5-17(12-25)7-18(6-16)13-25)26-24(27)10-21-14-28-23-9-20-4-2-3-19(20)8-22(21)23/h8-9,14-18H,2-7,10-13H2,1H3,(H,26,27)
WZRLVPVQQMVUBK-UHFFFAOYSA-N
CSID:4027150, http://www.chemspider.com/Chemical-Structure.4027150.html (accessed 09:39, Jun 2, 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.58 (Adapted Stein & Brown method) Melting Pt (deg C): 225.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-011 (Modified Grain method) Subcooled liquid VP: 5.8E-009 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): 0.004378 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0071026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.731E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -7.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7580 Biowin2 (Non-Linear Model) : 0.5859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8740 (months ) Biowin4 (Primary Survey Model) : 3.1495 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2340 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6848 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): 7.73E-007 Pa (5.8E-009 mm Hg) Log Koa (Koawin est ): 14.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88 Octanol/air (Koa) model: 231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.3058 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.076E+006 Log Koc: 6.907 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 = 4.802 (BCF = 6.331e+004) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 2.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.277E+006 hours (1.782E+005 days) Half-Life from Model Lake : 4.665E+007 hours (1.944E+006 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.00994 1.1 1000 Water 1.54 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.7e+003 hr
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