7-Methyl-4,5,6,7,7a,8-hexahydrophenanthro[10,1-bc]azepine-11,12-diol
CN1CCCc2cccc-3c2C1Cc4c3c(c(cc4)O)O
InChI=1S/C18H19NO2/c1-19-9-3-5-11-4-2-6-13-16(11)14(19)10-12-7-8-15(20)18(21)17(12)13/h2,4,6-8,14,20-21H,3,5,9-10H2,1H3
BCNGBNNKPMLIFK-UHFFFAOYSA-N
CSID:4955895, http://www.chemspider.com/Chemical-Structure.4955895.html (accessed 10:05, Mar 29, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.28 (Adapted Stein & Brown method) Melting Pt (deg C): 191.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-011 (Modified Grain method) Subcooled liquid VP: 1.54E-009 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): 32.77 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.015 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 : 2.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.095E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -7.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7258 Biowin2 (Non-Linear Model) : 0.2741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6425 (weeks-months) Biowin4 (Primary Survey Model) : 3.4127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2353 Biowin6 (MITI Non-Linear Model): 0.0308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8610 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): 2.05E-007 Pa (1.54E-009 mm Hg) Log Koa (Koawin est ): 10.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.6 Octanol/air (Koa) model: 0.00403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 517.1031 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.893 Min Ozone Reaction: OVERALL Ozone Rate Constant = 97.752502 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.882 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.14 Log Koc: 1.876 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 = 1.718 (BCF = 52.22) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.767E+005 hours (1.986E+004 days) Half-Life from Model Lake : 5.201E+006 hours (2.167E+005 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.00825 0.18 1000 Water 19 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.593 8.1e+003 0 Persistence Time: 1.04e+003 hr
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