Try beta.chemspider
- Double-bond stereo
(3E)-3-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-N,N-dimethyl-1-propanamine
CN(C)CC/C=C/1\c2ccccc2CCc3c1ccs3
InChI=1S/C18H21NS/c1-19(2)12-5-8-16-15-7-4-3-6-14(15)9-10-18-17(16)11-13-20-18/h3-4,6-8,11,13H,5,9-10,12H2,1-2H3/b16-8+
ZDYPMKZEUSYJQI-LZYBPNLTSA-N
CSID:4941054, http://www.chemspider.com/Chemical-Structure.4941054.html (accessed 10:50, May 11, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.42 (Adapted Stein & Brown method) Melting Pt (deg C): 143.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 7.168 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.451E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -5.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4620 Biowin2 (Non-Linear Model) : 0.0653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2432 (months ) Biowin4 (Primary Survey Model) : 3.0823 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1008 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1900 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): 0.00264 Pa (1.98E-005 mm Hg) Log Koa (Koawin est ): 10.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 0.00524 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0394 Mackay model : 0.0833 Octanol/air (Koa) model: 0.295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.7677 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.467 Min Ozone Reaction: OVERALL Ozone Rate Constant = 410.845001 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.017 Min Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.66E+005 Log Koc: 5.220 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 = 3.211 (BCF = 1625) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.38E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7144 hours (297.7 days) Half-Life from Model Lake : 7.808E+004 hours (3253 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.0013 0.0614 1000 Water 8.41 1.44e+003 1000 Soil 61.1 2.88e+003 1000 Sediment 30.5 1.3e+004 0 Persistence Time: 2.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight