Try beta.chemspider
- 5 of 5 defined stereocentres
(3S,6'R,7'R,8a'S)-6-Hydroxy-7'-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]methyl}-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indole-3,1'-indolizin]-2(1H)-one
CN1CCc2c3ccccc3[nH]c2[C@@H]1C[C@H]4C[C@H]5[C@]6(CCN5C[C@@H]4C=C)c7ccc(cc7NC6=O)O
InChI=1S/C30H34N4O2/c1-3-18-17-34-13-11-30(23-9-8-20(35)16-25(23)32-29(30)36)27(34)15-19(18)14-26-28-22(10-12-33(26)2)21-6-4-5-7-24(21)31-28/h3-9,16,18-19,26-27,31,35H,1,10-15,17H2,2H3,(H,32,36)/t18-,19-,26-,27-,30-/m0/s1
YAXAQXBFDAJGGS-OOPXJOFBSA-N
CSID:158614, http://www.chemspider.com/Chemical-Structure.158614.html (accessed 00:57, Jul 27, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.97 (Adapted Stein & Brown method) Melting Pt (deg C): 308.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-018 (Modified Grain method) Subcooled liquid VP: 5.24E-015 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): 0.2795 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.839E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -22.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3040 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3382 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5986 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4384 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6476 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): 6.99E-013 Pa (5.24E-015 mm Hg) Log Koa (Koawin est ): 26.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+006 Octanol/air (Koa) model: 1.14E+014 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 = 618.8802 E-12 cm3/molecule-sec Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.444 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3.889E+007 Log Koc: 7.590 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 = 2.473 (BCF = 297.5) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 6.93E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.856E+021 hours (7.734E+019 days) Half-Life from Model Lake : 2.025E+022 hours (8.437E+020 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 4.68e-010 0.407 1000 Water 3.93 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.31 3.89e+004 0 Persistence Time: 8.22e+003 hr
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