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8,9-Dichloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CC1CNCCC2=C1C(=C(C=C2)Cl)Cl
InChI=1S/C11H13Cl2N/c1-7-6-14-5-4-8-2-3-9(12)11(13)10(7)8/h2-3,7,14H,4-6H2,1H3
VUYGFWKOVMRUIC-UHFFFAOYSA-N
CSID:9622405, http://www.chemspider.com/Chemical-Structure.9622405.html (accessed 04:02, May 6, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.76 (Adapted Stein & Brown method) Melting Pt (deg C): 92.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000353 (Modified Grain method) Subcooled liquid VP: 0.0016 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): 105.7 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 349.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -3.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5690 Biowin2 (Non-Linear Model) : 0.0544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3687 (weeks-months) Biowin4 (Primary Survey Model) : 3.3578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1474 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4368 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): 0.213 Pa (0.0016 mm Hg) Log Koa (Koawin est ): 7.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E-005 Octanol/air (Koa) model: 6.27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000508 Mackay model : 0.00112 Octanol/air (Koa) model: 0.000501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.9711 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.917 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.874816 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.440 Hrs Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2586 Log Koc: 3.413 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 = 2.425 (BCF = 266.3) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 82.29 hours (3.429 days) Half-Life from Model Lake : 1025 hours (42.71 days) Removal In Wastewater Treatment: Total removal: 33.21 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.46 percent Total to Air: 0.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0793 1.73 1000 Water 16.3 900 1000 Soil 79.3 1.8e+003 1000 Sediment 4.41 8.1e+003 0 Persistence Time: 1.08e+003 hr
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