Try beta.chemspider
- 4 of 4 defined stereocentres
(3S,5aR,10bR,11aS)-6-Acetyl-3-benzyl-10b-(2-methyl-3-buten-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
CC(=O)N1c2ccccc2[C@]3([C@@H]1N4[C@@H](C3)C(=O)N[C@H](C4=O)Cc5ccccc5)C(C)(C)C=C
InChI=1S/C27H29N3O3/c1-5-26(3,4)27-16-22-23(32)28-20(15-18-11-7-6-8-12-18)24(33)30(22)25(27)29(17(2)31)21-14-10-9-13-19(21)27/h5-14,20,22,25H,1,15-16H2,2-4H3,(H,28,32)/t20-,22-,25-,27+/m0/s1
UHFSGFDEMVYYRX-YSDDDFLKSA-N
CSID:2340622, http://www.chemspider.com/Chemical-Structure.2340622.html (accessed 12:49, May 11, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.13 (Adapted Stein & Brown method) Melting Pt (deg C): 287.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-015 (Modified Grain method) Subcooled liquid VP: 1.93E-012 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): 30.59 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.522E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -11.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9817 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5793 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0028 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7594 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): 2.57E-010 Pa (1.93E-012 mm Hg) Log Koa (Koawin est ): 13.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+004 Octanol/air (Koa) model: 3.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.9508 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.381 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.226E+006 Log Koc: 6.088 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 = 0.858 (BCF = 7.216) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.422E+009 hours (2.676E+008 days) Half-Life from Model Lake : 7.006E+010 hours (2.919E+009 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 0.0563 2.71 1000 Water 27 4.32e+003 1000 Soil 72.9 8.64e+003 1000 Sediment 0.112 3.89e+004 0 Persistence Time: 1.92e+003 hr
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