Try beta.chemspider
4-{[4-(4-Methylphenyl)-2-phenyl-4H-chromen-3-yl]methyl}morpholine
Cc1ccc(cc1)C2c3ccccc3OC(=C2CN4CCOCC4)c5ccccc5
InChI=1S/C27H27NO2/c1-20-11-13-21(14-12-20)26-23-9-5-6-10-25(23)30-27(22-7-3-2-4-8-22)24(26)19-28-15-17-29-18-16-28/h2-14,26H,15-19H2,1H3
RYNRCKKXZWKYSH-UHFFFAOYSA-N
CSID:2140757, http://www.chemspider.com/Chemical-Structure.2140757.html (accessed 18:32, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.36 (Adapted Stein & Brown method) Melting Pt (deg C): 218.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.5533 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.060271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.012E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -8.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3750 Biowin2 (Non-Linear Model) : 0.0437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8714 (months ) Biowin4 (Primary Survey Model) : 2.9214 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0918 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2476 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): 1.68E-006 Pa (1.26E-008 mm Hg) Log Koa (Koawin est ): 14.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79 Octanol/air (Koa) model: 88.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.4172 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.069 Min Ozone Reaction: OVERALL Ozone Rate Constant = 443.625000 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 3.720 Min Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.618E+006 Log Koc: 6.209 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 = 3.598 (BCF = 3959) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 2.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.507E+007 hours (1.878E+006 days) Half-Life from Model Lake : 4.917E+008 hours (2.049E+007 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 0.000821 0.0579 1000 Water 4.84 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 48.2 1.3e+004 0 Persistence Time: 3.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight