Try beta.chemspider
- 1 of 3 defined stereocentres
(12bS)-2-sec-Butyl-7-(4-isopropoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione
CCC(C)N1CC(=O)N2CC(c3c4ccccc4[nH]c3[C@]2(C1=O)C)c5ccc(c(c5)OC)OC(C)C
InChI=1S/C29H35N3O4/c1-7-18(4)31-16-25(33)32-15-21(19-12-13-23(36-17(2)3)24(14-19)35-6)26-20-10-8-9-11-22(20)30-27(26)29(32,5)28(31)34/h8-14,17-18,21,30H,7,15-16H2,1-6H3/t18?,21?,29-/m0/s1
IMEHFTTZTMJBMI-KGTPQATISA-N
CSID:17467662, http://www.chemspider.com/Chemical-Structure.17467662.html (accessed 14:17, May 19, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.63 (Adapted Stein & Brown method) Melting Pt (deg C): 296.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-016 (Modified Grain method) Subcooled liquid VP: 5.5E-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): 0.507 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.506E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -14.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0693 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6055 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0046 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0504 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): 7.33E-011 Pa (5.5E-013 mm Hg) Log Koa (Koawin est ): 18.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.09E+004 Octanol/air (Koa) model: 4.28E+005 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 = 299.8944 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.679 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 : 2.306E+006 Log Koc: 6.363 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 = 2.200 (BCF = 158.5) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 8.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.568E+013 hours (6.535E+011 days) Half-Life from Model Lake : 1.711E+014 hours (7.129E+012 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.000484 0.856 1000 Water 4.46 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.03 3.89e+004 0 Persistence Time: 7.58e+003 hr
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