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10-Hexanoyl-11-(3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCCCCC(=O)N1c2ccccc2NC3=C(C1c4cccc(c4)OC)C(=O)CC(C3)(C)C
InChI=1S/C28H34N2O3/c1-5-6-7-15-25(32)30-23-14-9-8-13-21(23)29-22-17-28(2,3)18-24(31)26(22)27(30)19-11-10-12-20(16-19)33-4/h8-14,16,27,29H,5-7,15,17-18H2,1-4H3
SWEXRNUITMYTMM-UHFFFAOYSA-N
CSID:2592200, http://www.chemspider.com/Chemical-Structure.2592200.html (accessed 13:15, May 3, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.61 (Adapted Stein & Brown method) Melting Pt (deg C): 253.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.4E-013 (Modified Grain method) Subcooled liquid VP: 1.65E-010 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): 0.03306 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.598E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5746 Biowin2 (Non-Linear Model) : 0.3469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0287 (months ) Biowin4 (Primary Survey Model) : 3.4710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0278 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0602 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): 2.2E-008 Pa (1.65E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.9325 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.086E+005 Log Koc: 5.319 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 = 3.516 (BCF = 3277) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 9.6E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.289E+008 hours (5.371E+006 days) Half-Life from Model Lake : 1.406E+009 hours (5.859E+007 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.0169 1.16 1000 Water 5.47 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 2.97e+003 hr
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