Try beta.chemspider
6-(4-Chlorophenyl)-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline
c1cc(ccc1C2c3cc4c(cc3CCN2)OCCO4)Cl
InChI=1S/C17H16ClNO2/c18-13-3-1-11(2-4-13)17-14-10-16-15(20-7-8-21-16)9-12(14)5-6-19-17/h1-4,9-10,17,19H,5-8H2
VJKFUDOPNYBESG-UHFFFAOYSA-N
CSID:3477352, http://www.chemspider.com/Chemical-Structure.3477352.html (accessed 21:44, Jun 15, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.84 (Adapted Stein & Brown method) Melting Pt (deg C): 155.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-007 (Modified Grain method) Subcooled liquid VP: 7.5E-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): 832.4 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -8.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4140 Biowin2 (Non-Linear Model) : 0.0573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2063 (months ) Biowin4 (Primary Survey Model) : 3.2877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0906 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4895 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): 0.001 Pa (7.5E-006 mm Hg) Log Koa (Koawin est ): 11.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.003 Octanol/air (Koa) model: 0.0429 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0978 Mackay model : 0.194 Octanol/air (Koa) model: 0.774 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5410 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7371 Log Koc: 3.868 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 = 1.248 (BCF = 17.7) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 4.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.145E+007 hours (8.937E+005 days) Half-Life from Model Lake : 2.34E+008 hours (9.749E+006 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.000306 2.36 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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