- 3 of 3 defined stereocentres
(2R,3R,10bS)-3-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
CC(C)(C)C(=O)[C@H]1[C@@H](C([C@H]2N1C=Cc3c2cccc3)(C#N)C#N)c4cccnc4
InChI=1S/C24H22N4O/c1-23(2,3)22(29)20-19(17-8-6-11-27-13-17)24(14-25,15-26)21-18-9-5-4-7-16(18)10-12-28(20)21/h4-13,19-21H,1-3H3/t19-,20+,21-/m0/s1
CMJHQLKXVHAZNX-HBMCJLEFSA-N
CSID:4448953, http://www.chemspider.com/Chemical-Structure.4448953.html (accessed 15:31, Apr 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.37 (Adapted Stein & Brown method) Melting Pt (deg C): 230.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-011 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 65.55 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1502.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.374E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -16.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5133 Biowin2 (Non-Linear Model) : 0.4212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1987 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4612 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0755 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8161 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): 3.87E-007 Pa (2.9E-009 mm Hg) Log Koa (Koawin est ): 21.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76 Octanol/air (Koa) model: 3.8E+008 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 = 71.4687 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.796 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 4.403E+005 Log Koc: 5.644 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 = 2.745 (BCF = 555.7) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 4.66E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.457E+015 hours (1.024E+014 days) Half-Life from Model Lake : 2.68E+016 hours (1.117E+015 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 3.48e-010 2.82 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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