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1-Azepanyl{3-methoxy-4-[(4-methylbenzyl)oxy]phenyl}methanethione
Cc1ccc(cc1)COc2ccc(cc2OC)C(=S)N3CCCCCC3
InChI=1S/C22H27NO2S/c1-17-7-9-18(10-8-17)16-25-20-12-11-19(15-21(20)24-2)22(26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14,16H2,1-2H3
RWJOIOBCHRWLSX-UHFFFAOYSA-N
CSID:1652313, http://www.chemspider.com/Chemical-Structure.1652313.html (accessed 14:37, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.21 (Adapted Stein & Brown method) Melting Pt (deg C): 200.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-009 (Modified Grain method) Subcooled liquid VP: 1.3E-007 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): 0.2946 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.037E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -7.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1003 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1373 (months ) Biowin4 (Primary Survey Model) : 3.6057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2920 Biowin6 (MITI Non-Linear Model): 0.1045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2225 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): 1.73E-005 Pa (1.3E-007 mm Hg) Log Koa (Koawin est ): 13.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.173 Octanol/air (Koa) model: 9.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.862 Mackay model : 0.933 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.8656 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.308E+004 Log Koc: 4.725 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 = 4.000 (BCF = 9991) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 8.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+006 hours (5.818E+004 days) Half-Life from Model Lake : 1.523E+007 hours (6.347E+005 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.00996 1.75 1000 Water 2.44 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 54.9 1.3e+004 0 Persistence Time: 4.56e+003 hr
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