Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,11S)-11-(4-Ethylphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCc1ccc(cc1)[C@H]2C3=C(C[C@H](CC3=O)c4ccc(cc4)OC)Nc5ccccc5N2
InChI=1S/C28H28N2O2/c1-3-18-8-10-20(11-9-18)28-27-25(29-23-6-4-5-7-24(23)30-28)16-21(17-26(27)31)19-12-14-22(32-2)15-13-19/h4-15,21,28-30H,3,16-17H2,1-2H3/t21-,28+/m1/s1
BGWSQAWIJSVEQT-PIKZIKFNSA-N
CSID:852574, http://www.chemspider.com/Chemical-Structure.852574.html (accessed 18:43, May 21, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.92 (Adapted Stein & Brown method) Melting Pt (deg C): 251.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-013 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 0.02872 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001101 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 : 6.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -13.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3260 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7608 (months ) Biowin4 (Primary Survey Model) : 2.9363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4896 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6478 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 19.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 4.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2849 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 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 : 1.076E+006 Log Koc: 6.032 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 = 3.696 (BCF = 4961) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 6.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.859E+012 hours (7.745E+010 days) Half-Life from Model Lake : 2.028E+013 hours (8.449E+011 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 1.38e-005 0.982 1000 Water 3.25 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 40.8 1.3e+004 0 Persistence Time: 4.7e+003 hr
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