- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-3-[(11R,11aS)-9,11-Dimethoxy-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-N,N-dimethylacrylamide
O=C(N(C)C)\C=C\C3=C\N2C(=O)c1c(c(OC)ccc1)N[C@H](OC)[C@@H]2C3
InChI=1S/C19H23N3O4/c1-21(2)16(23)9-8-12-10-14-18(26-4)20-17-13(19(24)22(14)11-12)6-5-7-15(17)25-3/h5-9,11,14,18,20H,10H2,1-4H3/b9-8+/t14-,18+/m0/s1
XCFSBOSFMAOQAL-MFUPGOHSSA-N
CSID:9145564, http://www.chemspider.com/Chemical-Structure.9145564.html (accessed 20:33, Apr 17, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.20 (Adapted Stein & Brown method) Melting Pt (deg C): 226.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-011 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 214.1 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48130 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.578E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -14.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5485 Biowin2 (Non-Linear Model) : 0.5567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0992 (months ) Biowin4 (Primary Survey Model) : 3.7019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0306 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5230 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): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 14.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.1175 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.08 Log Koc: 1.930 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 = 0.500 (BCF = 3.162) log Kow used: 0.12 (estimated) Volatilization from Water: Henry LC: 5.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.966E+013 hours (8.192E+011 days) Half-Life from Model Lake : 2.145E+014 hours (8.936E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.73e-007 0.884 1000 Water 48.6 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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