Try beta.chemspider
- 1 of 1 defined stereocentres
(11R)-11-(1,3-Benzodioxol-5-yl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCC(=O)N1c2ccccc2NC3=C([C@H]1c4ccc5c(c4)OCO5)C(=O)CC(C3)(C)C
InChI=1S/C25H26N2O4/c1-4-22(29)27-18-8-6-5-7-16(18)26-17-12-25(2,3)13-19(28)23(17)24(27)15-9-10-20-21(11-15)31-14-30-20/h5-11,24,26H,4,12-14H2,1-3H3/t24-/m1/s1
PZMXVSPOZWGCKF-XMMPIXPASA-N
CSID:882197, http://www.chemspider.com/Chemical-Structure.882197.html (accessed 02:37, May 27, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.14 (Adapted Stein & Brown method) Melting Pt (deg C): 245.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-012 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 14.22 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.072 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]: 6.932E-014 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) : -0.3471 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8332 (months ) Biowin4 (Primary Survey Model) : 3.1459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2019 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3858 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): 5.87E-008 Pa (4.4E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.1 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 = 367.0206 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.983 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.033749 E-17 cm3/molecule-sec Half-Life = 0.067 Days (at 7E11 mol/cm3) Half-Life = 1.615 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 : 505 Log Koc: 2.703 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 = 1.300 (BCF = 19.96) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 6.93E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.728E+010 hours (7.2E+008 days) Half-Life from Model Lake : 1.885E+011 hours (7.854E+009 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.00119 0.488 1000 Water 14 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 2.32e+003 hr
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