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N,N-Diethyl-2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethanamine
CCN(CC)CCOc1ccc(cc1)C2c3ccc(cc3OC(C2c4ccccc4)(C)C)OC
InChI=1S/C30H37NO3/c1-6-31(7-2)19-20-33-24-15-13-22(14-16-24)28-26-18-17-25(32-5)21-27(26)34-30(3,4)29(28)23-11-9-8-10-12-23/h8-18,21,28-29H,6-7,19-20H2,1-5H3
OJOPTOCSKFDBFQ-UHFFFAOYSA-N
CSID:49897, http://www.chemspider.com/Chemical-Structure.49897.html (accessed 10:21, May 13, 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) = 7.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.35 (Adapted Stein & Brown method) Melting Pt (deg C): 228.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-011 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 0.005561 log Kow used: 7.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4706e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.599E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.47 (KowWin est) Log Kaw used: -9.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7727 Biowin2 (Non-Linear Model) : 0.9033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4145 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1920 Biowin6 (MITI Non-Linear Model): 0.0312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4226 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): 4.89E-007 Pa (3.67E-009 mm Hg) Log Koa (Koawin est ): 16.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13 Octanol/air (Koa) model: 1.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.6360 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.082 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.221E+007 Log Koc: 7.718 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 = 4.173 (BCF = 1.489e+004) log Kow used: 7.47 (estimated) Volatilization from Water: Henry LC: 9.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.308E+008 hours (5.448E+006 days) Half-Life from Model Lake : 1.426E+009 hours (5.943E+007 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00163 0.769 1000 Water 0.693 4.32e+003 1000 Soil 46.6 8.64e+003 1000 Sediment 52.7 3.89e+004 0 Persistence Time: 1.25e+004 hr
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