- Double-bond stereo
- 3 of 3 defined stereocentres
(3Z,5aS,10bR,11aS)-10b-(2-Methyl-3-buten-2-yl)-3-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
CC(C)(C=C)c1c(nc[nH]1)/C=C\2/C(=O)N3[C@@H](C[C@@]4([C@H]3Nc5c4cccc5)C(C)(C)C=C)C(=O)N2
InChI=1S/C27H31N5O2/c1-7-25(3,4)21-18(28-15-29-21)13-19-23(34)32-20(22(33)30-19)14-27(26(5,6)8-2)16-11-9-10-12-17(16)31-24(27)32/h7-13,15,20,24,31H,1-2,14H2,3-6H3,(H,28,29)(H,30,33)/b19-13-/t20-,24-,27+/m0/s1
YOEIOWQHMDDCDD-BDOWUDLBSA-N
CSID:13082655, http://www.chemspider.com/Chemical-Structure.13082655.html (accessed 13:48, Sep 21, 2023)
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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.31 (Adapted Stein & Brown method) Melting Pt (deg C): 324.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-018 (Modified Grain method) Subcooled liquid VP: 1.46E-014 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): 0.8969 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.088E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -12.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1645 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3082 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2201 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9314 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): 1.95E-012 Pa (1.46E-014 mm Hg) Log Koa (Koawin est ): 16.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+006 Octanol/air (Koa) model: 5.92E+003 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 = 219.6281 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.450000 E-17 cm3/molecule-sec Half-Life = 0.468 Days (at 7E11 mol/cm3) Half-Life = 11.226 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 : 2.026E+005 Log Koc: 5.307 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 = 2.160 (BCF = 144.7) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 5.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.408E+011 hours (1.004E+010 days) Half-Life from Model Lake : 2.627E+012 hours (1.095E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0108 1.06 1000 Water 6.85 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 1.34 3.89e+004 0 Persistence Time: 4.44e+003 hr
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