Try beta.chemspider
6,11-Dimethyl-5H-pyrido[3',4':4,5]pyrrolo[2,3-g]isoquinoline
Cc1c2ccncc2c(c3c1[nH]c4c3cncc4)C
InChI=1S/C16H13N3/c1-9-12-7-17-5-3-11(12)10(2)16-15(9)13-8-18-6-4-14(13)19-16/h3-8,19H,1-2H3
YRCVFTSIMZLRFZ-UHFFFAOYSA-N
CSID:111433, http://www.chemspider.com/Chemical-Structure.111433.html (accessed 08:46, Apr 30, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.16 (Adapted Stein & Brown method) Melting Pt (deg C): 186.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-008 (Modified Grain method) Subcooled liquid VP: 6.48E-007 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): 2.157 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-014 atm-m3/mole Group Method: 5.11E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.976E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -12.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0819 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7036 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6516 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1086 Biowin6 (MITI Non-Linear Model): 0.0363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4800 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): 8.64E-005 Pa (6.48E-007 mm Hg) Log Koa (Koawin est ): 15.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0347 Octanol/air (Koa) model: 962 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.556 Mackay model : 0.735 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.8786 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.428 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.572E+005 Log Koc: 5.553 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 = 1.955 (BCF = 90.24) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 5.11E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.802E+010 hours (7.507E+008 days) Half-Life from Model Lake : 1.966E+011 hours (8.19E+009 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 2.53e-007 2.86 1000 Water 4.93 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.467 3.89e+004 0 Persistence Time: 7.5e+003 hr
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