1,13-Diethyl-10-[(2-methylenecyclopropyl)methyl]-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol
CCC1C2Cc3ccc(cc3C1(CCN2CC4CC4=C)CC)O
InChI=1S/C21H29NO/c1-4-18-20-11-15-6-7-17(23)12-19(15)21(18,5-2)8-9-22(20)13-16-10-14(16)3/h6-7,12,16,18,20,23H,3-5,8-11,13H2,1-2H3
ARAVIORJOLQLBY-UHFFFAOYSA-N
CSID:165906, http://www.chemspider.com/Chemical-Structure.165906.html (accessed 05:14, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.29 (Adapted Stein & Brown method) Melting Pt (deg C): 167.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-009 (Modified Grain method) Subcooled liquid VP: 6.13E-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): 0.1832 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.608E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -5.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3688 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2039 (months ) Biowin4 (Primary Survey Model) : 3.0864 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2257 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2507 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): 8.17E-006 Pa (6.13E-008 mm Hg) Log Koa (Koawin est ): 11.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.367 Octanol/air (Koa) model: 0.0753 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.858 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 391.8397 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.654 Min Ozone Reaction: OVERALL Ozone Rate Constant = 3.147500 E-17 cm3/molecule-sec Half-Life = 0.364 Days (at 7E11 mol/cm3) Half-Life = 8.738 Hrs Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.564E+004 Log Koc: 4.409 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 = 3.591 (BCF = 3899) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 2.96E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.491E+004 hours (1455 days) Half-Life from Model Lake : 3.81E+005 hours (1.587E+004 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00924 0.61 1000 Water 4.97 1.44e+003 1000 Soil 46.4 2.88e+003 1000 Sediment 48.6 1.3e+004 0 Persistence Time: 3.06e+003 hr
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