Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,11S)-3-(4-Methoxyphenyl)-11-(5-methyl-2-furyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Cc1ccc(o1)[C@@H]2C3=C(C[C@H](CC3=O)c4ccc(cc4)OC)Nc5ccccc5N2
InChI=1S/C25H24N2O3/c1-15-7-12-23(30-15)25-24-21(26-19-5-3-4-6-20(19)27-25)13-17(14-22(24)28)16-8-10-18(29-2)11-9-16/h3-12,17,25-27H,13-14H2,1-2H3/t17-,25-/m1/s1
RCASENXGHHESIW-CRICUBBOSA-N
CSID:915755, http://www.chemspider.com/Chemical-Structure.915755.html (accessed 09:41, May 4, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.16 (Adapted Stein & Brown method) Melting Pt (deg C): 236.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-012 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.3679 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039082 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]: 1.017E-011 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) : 0.3375 Biowin2 (Non-Linear Model) : 0.0281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8140 (months ) Biowin4 (Primary Survey Model) : 2.9710 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3377 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6274 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): 1.81E-007 Pa (1.36E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.5 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.7242 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.581 Min 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.02E+005 Log Koc: 5.480 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 = 2.832 (BCF = 679.3) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 1.02E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.152E+008 hours (4.801E+006 days) Half-Life from Model Lake : 1.257E+009 hours (5.237E+007 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.0126 0.716 1000 Water 10.2 1.44e+003 1000 Soil 77.3 2.88e+003 1000 Sediment 12.4 1.3e+004 0 Persistence Time: 2.13e+003 hr
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