- Double-bond stereo
- 3 of 3 defined stereocentres
(6aR,10E,11aS,11bR)-10-(1-Aminoethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione
C/C(=C\1/C(=O)[C@@H]2[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C(N2C1=O)(C)C)/N
InChI=1S/C20H21N3O2/c1-9(21)14-18(24)17-16-11-8-22-13-6-4-5-10(15(11)13)7-12(16)20(2,3)23(17)19(14)25/h4-6,8,12,16-17,22H,7,21H2,1-3H3/b14-9+/t12-,16+,17+/m1/s1
AFOUSJMOYMLOPA-CIGIFLASSA-N
CSID:2338498, http://www.chemspider.com/Chemical-Structure.2338498.html (accessed 14:42, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.39 (Adapted Stein & Brown method) Melting Pt (deg C): 230.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-011 (Modified Grain method) Subcooled liquid VP: 2.89E-009 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): 3.142 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 256.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.500E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -17.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8841 Biowin2 (Non-Linear Model) : 0.7360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0439 (months ) Biowin4 (Primary Survey Model) : 3.2998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0531 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0253 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): 3.85E-007 Pa (2.89E-009 mm Hg) Log Koa (Koawin est ): 19.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79 Octanol/air (Koa) model: 1.15E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.6812 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.542 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.058E+004 Log Koc: 4.485 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 = 1.349 (BCF = 22.34) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 2.38E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.505E+015 hours (1.877E+014 days) Half-Life from Model Lake : 4.915E+016 hours (2.048E+015 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 6.13e-010 0.946 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.153 1.3e+004 0 Persistence Time: 2.49e+003 hr
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