6-(Diphenylmethyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
Cc1c2c(n(c(c2c(nn1)C)C)C(c3ccccc3)c4ccccc4)C
InChI=1S/C23H23N3/c1-15-21-17(3)26(18(4)22(21)16(2)25-24-15)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,23H,1-4H3
JLRLFPYOMOPNEF-UHFFFAOYSA-N
CSID:2251187, http://www.chemspider.com/Chemical-Structure.2251187.html (accessed 05:59, Apr 18, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.61 (Adapted Stein & Brown method) Melting Pt (deg C): 220.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-011 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.04474 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.546E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -8.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0598 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1892 (months ) Biowin4 (Primary Survey Model) : 3.0908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0654 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1359 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 14.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 74.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.7359 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.259E+006 Log Koc: 6.354 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 = 3.982 (BCF = 9595) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 9.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+007 hours (4.633E+005 days) Half-Life from Model Lake : 1.213E+008 hours (5.054E+006 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.00957 1.21 1000 Water 2.59 1.44e+003 1000 Soil 40.6 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 4.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight