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2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-2,3,3a,4,5,6-hexahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole
CC(C)(C)c1ccc(cc1)C2C3CCCc4ccccc4C3=NN2C
InChI=1S/C23H28N2/c1-23(2,3)18-14-12-17(13-15-18)22-20-11-7-9-16-8-5-6-10-19(16)21(20)24-25(22)4/h5-6,8,10,12-15,20,22H,7,9,11H2,1-4H3
QGUIJSNABLQAAA-UHFFFAOYSA-N
CSID:2019639, http://www.chemspider.com/Chemical-Structure.2019639.html (accessed 15:56, May 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.89 (Adapted Stein & Brown method) Melting Pt (deg C): 176.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method) Subcooled liquid VP: 1.94E-006 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): 0.005529 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.115E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -4.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4600 Biowin2 (Non-Linear Model) : 0.0542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1774 (months ) Biowin4 (Primary Survey Model) : 3.1461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1556 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8692 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): 0.000259 Pa (1.94E-006 mm Hg) Log Koa (Koawin est ): 12.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0116 Octanol/air (Koa) model: 0.259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.295 Mackay model : 0.481 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6167 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.388 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.348E+006 Log Koc: 6.728 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 = 4.527 (BCF = 3.363e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 3.76E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2841 hours (118.4 days) Half-Life from Model Lake : 3.115E+004 hours (1298 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0596 7.64 1000 Water 1.46 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66.3 1.3e+004 0 Persistence Time: 4.81e+003 hr
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