Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,2'S)-2,2',4,4'-Tetramethyl-1,1',2,2'-tetrahydro-3H,3'H-2,2'-biindole-3,3'-dione
Cc1cccc2c1C(=O)[C@](N2)(C)[C@@]3(C(=O)c4c(cccc4N3)C)C
InChI=1S/C20H20N2O2/c1-11-7-5-9-13-15(11)17(23)19(3,21-13)20(4)18(24)16-12(2)8-6-10-14(16)22-20/h5-10,21-22H,1-4H3/t19-,20+
ATIDZGUTRAUUEB-BGYRXZFFSA-N
CSID:347610, http://www.chemspider.com/Chemical-Structure.347610.html (accessed 01:59, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.26 (Adapted Stein & Brown method) Melting Pt (deg C): 203.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method) Subcooled liquid VP: 8.14E-008 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): 1.513 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.926E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -11.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1173 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6023 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6803 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0526 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6471 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): 1.09E-005 Pa (8.14E-008 mm Hg) Log Koa (Koawin est ): 15.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.276 Octanol/air (Koa) model: 1.68E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.3328 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1281 Log Koc: 3.107 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 = 1.877 (BCF = 75.27) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 9.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.065E+010 hours (4.438E+008 days) Half-Life from Model Lake : 1.162E+011 hours (4.841E+009 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 2.46e-006 1.28 1000 Water 3.64 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 4.78 3.89e+004 0 Persistence Time: 8.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight