Try beta.chemspider
2,3,4,7,8,9,10,11-Octahydro-1H-cyclohepta[4,5]thieno[2,3-b]quinolin-12-amine
C1CCc2c(sc3c2c(c4c(n3)CCCC4)N)CC1
InChI=1S/C16H20N2S/c17-15-10-6-4-5-8-12(10)18-16-14(15)11-7-2-1-3-9-13(11)19-16/h1-9H2,(H2,17,18)
VCRYPZHLSGMRQY-UHFFFAOYSA-N
CSID:771228, http://www.chemspider.com/Chemical-Structure.771228.html (accessed 19:04, Apr 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.65 (Adapted Stein & Brown method) Melting Pt (deg C): 164.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-007 (Modified Grain method) Subcooled liquid VP: 1E-005 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): 0.8813 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.505E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -5.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7717 Biowin2 (Non-Linear Model) : 0.5623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6216 (weeks-months) Biowin4 (Primary Survey Model) : 3.4980 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1125 Biowin6 (MITI Non-Linear Model): 0.0295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0667 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): 0.00133 Pa (1E-005 mm Hg) Log Koa (Koawin est ): 10.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00225 Octanol/air (Koa) model: 0.00757 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0752 Mackay model : 0.153 Octanol/air (Koa) model: 0.377 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.9605 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.633 Min Ozone Reaction: OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 39.654 Min Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.779E+005 Log Koc: 5.250 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 = 3.180 (BCF = 1513) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 8.7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.111E+004 hours (462.9 days) Half-Life from Model Lake : 1.213E+005 hours (5055 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.24 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 0.0127 0.391 1000 Water 11.3 900 1000 Soil 60.4 1.8e+003 1000 Sediment 28.2 8.1e+003 0 Persistence Time: 1.45e+003 hr
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