Try beta.chemspider
3,3-Dimethyl-11-(3-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCCOc1cccc(c1)C2C3=C(CC(CC3=O)(C)C)Nc4ccccc4N2
InChI=1S/C24H28N2O2/c1-4-12-28-17-9-7-8-16(13-17)23-22-20(14-24(2,3)15-21(22)27)25-18-10-5-6-11-19(18)26-23/h5-11,13,23,25-26H,4,12,14-15H2,1-3H3
SRWVLYILVSBFJV-UHFFFAOYSA-N
CSID:2153299, http://www.chemspider.com/Chemical-Structure.2153299.html (accessed 12:07, May 18, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.85 (Adapted Stein & Brown method) Melting Pt (deg C): 220.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.2855 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032054 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]: 1.558E-010 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) : 0.0556 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8045 (months ) Biowin4 (Primary Survey Model) : 2.9892 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1472 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4248 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.1362 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.362E+004 Log Koc: 4.867 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 = 3.065 (BCF = 1160) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.291E+006 hours (3.038E+005 days) Half-Life from Model Lake : 7.954E+007 hours (3.314E+006 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.0156 0.916 1000 Water 8.93 1.44e+003 1000 Soil 69.7 2.88e+003 1000 Sediment 21.4 1.3e+004 0 Persistence Time: 2.3e+003 hr
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