Try beta.chemspider
- 1 of 1 defined stereocentres
(11S)-3,3-Dimethyl-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Cc1ccc2c(c1)c(=O)c(co2)[C@@H]3C4=C(CC(CC4=O)(C)C)Nc5ccccc5N3
InChI=1S/C25H24N2O3/c1-14-8-9-21-15(10-14)24(29)16(13-30-21)23-22-19(11-25(2,3)12-20(22)28)26-17-6-4-5-7-18(17)27-23/h4-10,13,23,26-27H,11-12H2,1-3H3/t23-/m1/s1
ICLRMAQXZDTFSI-HSZRJFAPSA-N
CSID:953284, http://www.chemspider.com/Chemical-Structure.953284.html (accessed 07:34, Apr 29, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.79 (Adapted Stein & Brown method) Melting Pt (deg C): 245.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-012 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 0.5066 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.058858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.914E-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) : 0.1057 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6542 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8639 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1385 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1326 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): 6E-008 Pa (4.5E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.2559 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.081249 E-17 cm3/molecule-sec Half-Life = 0.088 Days (at 7E11 mol/cm3) Half-Life = 2.103 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 : 1.187E+004 Log Koc: 4.074 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 = 1.867 (BCF = 73.58) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.91E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.122E+008 hours (2.551E+007 days) Half-Life from Model Lake : 6.678E+009 hours (2.783E+008 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.00427 0.787 1000 Water 4.87 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 6.1 3.89e+004 0 Persistence Time: 5.94e+003 hr
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