Try beta.chemspider
- 1 of 2 defined stereocentres
(12aS)-6-(2,5-Dimethoxyphenyl)-2-(3-isopropoxypropyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
CC(C)OCCCN1CC(=O)N2[C@H](C1=O)Cc3c4ccccc4[nH]c3C2c5cc(ccc5OC)OC
InChI=1S/C28H33N3O5/c1-17(2)36-13-7-12-30-16-25(32)31-23(28(30)33)15-20-19-8-5-6-9-22(19)29-26(20)27(31)21-14-18(34-3)10-11-24(21)35-4/h5-6,8-11,14,17,23,27,29H,7,12-13,15-16H2,1-4H3/t23-,27?/m0/s1
ZGMUCIVJSCWNTL-DCCUJTHKSA-N
CSID:17464789, http://www.chemspider.com/Chemical-Structure.17464789.html (accessed 01:37, Jul 4, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.20 (Adapted Stein & Brown method) Melting Pt (deg C): 303.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-016 (Modified Grain method) Subcooled liquid VP: 2.39E-013 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): 4.454 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.687E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -16.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9049 Biowin2 (Non-Linear Model) : 0.9550 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8046 (months ) Biowin4 (Primary Survey Model) : 3.6253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0183 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4443 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): 3.19E-011 Pa (2.39E-013 mm Hg) Log Koa (Koawin est ): 19.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+004 Octanol/air (Koa) model: 4.89E+006 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 = 316.5034 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.332 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.649E+005 Log Koc: 5.217 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 = 1.338 (BCF = 21.77) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.49E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.365E+015 hours (9.852E+013 days) Half-Life from Model Lake : 2.579E+016 hours (1.075E+015 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 2.59e-005 0.811 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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