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- Double-bond stereo
(3Z)-3-(6,7-Dihydro-12H-dibenzo[b,e]thiocin-12-ylidene)-N,N-dimethyl-1-propanamine
CN(C)CC/C=C\1/c2ccccc2CCSc3c1cccc3
InChI=1S/C20H23NS/c1-21(2)14-7-11-18-17-9-4-3-8-16(17)13-15-22-20-12-6-5-10-19(18)20/h3-6,8-12H,7,13-15H2,1-2H3/b18-11-
GWWQGFRDXYDRJG-WQRHYEAKSA-N
CSID:4734795, http://www.chemspider.com/Chemical-Structure.4734795.html (accessed 23:36, Apr 24, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.70 (Adapted Stein & Brown method) Melting Pt (deg C): 154.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-007 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 0.4569 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.542E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -7.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4496 Biowin2 (Non-Linear Model) : 0.0460 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1856 (months ) Biowin4 (Primary Survey Model) : 3.0447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1578 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4247 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): 0.000485 Pa (3.64E-006 mm Hg) Log Koa (Koawin est ): 12.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00618 Octanol/air (Koa) model: 0.332 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.183 Mackay model : 0.331 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.7456 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.309E+005 Log Koc: 5.969 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 = 3.152 (BCF = 1418) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.69E+005 hours (2.371E+004 days) Half-Life from Model Lake : 6.208E+006 hours (2.587E+005 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0024 0.149 1000 Water 8.23 1.44e+003 1000 Soil 66.7 2.88e+003 1000 Sediment 25.1 1.3e+004 0 Persistence Time: 2.42e+003 hr
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