Try beta.chemspider
5-(Adamantan-1-yl)-N-(2,6-dimethylphenyl)-2-methyl-3-furamide
Cc1cccc(c1NC(=O)c2cc(oc2C)C34CC5CC(C3)CC(C5)C4)C
InChI=1S/C24H29NO2/c1-14-5-4-6-15(2)22(14)25-23(26)20-10-21(27-16(20)3)24-11-17-7-18(12-24)9-19(8-17)13-24/h4-6,10,17-19H,7-9,11-13H2,1-3H3,(H,25,26)
OREFOZKZAKNJMI-UHFFFAOYSA-N
CSID:4457002, http://www.chemspider.com/Chemical-Structure.4457002.html (accessed 19:52, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.67 (Adapted Stein & Brown method) Melting Pt (deg C): 215.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 0.02593 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00091588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.191E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -7.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7647 Biowin2 (Non-Linear Model) : 0.6333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9050 (months ) Biowin4 (Primary Survey Model) : 3.1697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1379 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1648 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 13.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 4.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.4788 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.332E+005 Log Koc: 5.523 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 = 4.075 (BCF = 1.19e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 1.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.638E+005 hours (2.349E+004 days) Half-Life from Model Lake : 6.15E+006 hours (2.563E+005 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.0273 3.04 1000 Water 2.38 1.44e+003 1000 Soil 37.3 2.88e+003 1000 Sediment 60.3 1.3e+004 0 Persistence Time: 4.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight