10-(Aminomethyl)-4,5,6,7-tetrahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazole-1,3(2H)-dione
c1cc2c(cc1CN)c3c4c(c5c(c3[nH]2)CCC5)C(=O)NC4=O
InChI=1S/C18H15N3O2/c19-7-8-4-5-12-11(6-8)13-15-14(17(22)21-18(15)23)9-2-1-3-10(9)16(13)20-12/h4-6,20H,1-3,7,19H2,(H,21,22,23)
SDXBGOVSVBZDFL-UHFFFAOYSA-N
CSID:8124051, http://www.chemspider.com/Chemical-Structure.8124051.html (accessed 14:09, Nov 28, 2023)
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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.67 (Adapted Stein & Brown method) Melting Pt (deg C): 287.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-015 (Modified Grain method) Subcooled liquid VP: 1.87E-012 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): 2.057 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.453E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -15.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8654 Biowin2 (Non-Linear Model) : 0.7185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3992 (weeks-months) Biowin4 (Primary Survey Model) : 3.3134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2857 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3562 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): 2.49E-010 Pa (1.87E-012 mm Hg) Log Koa (Koawin est ): 18.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+004 Octanol/air (Koa) model: 5.56E+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 = 118.5172 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs 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 : 1.114E+004 Log Koc: 4.047 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 = 1.676 (BCF = 47.38) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 1.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.692E+013 hours (3.205E+012 days) Half-Life from Model Lake : 8.392E+014 hours (3.496E+013 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.000101 2.17 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.349 8.1e+003 0 Persistence Time: 1.79e+003 hr
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