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3-(1a,10b-Dihydrodibenzo[a,e]cyclopropa[c][7]annulen-6(1H)-ylidene)-N-methyl-1-propanamine
CNCCC=C1c2ccccc2C3CC3c4c1cccc4
InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
MILRTYCRJIRPKY-UHFFFAOYSA-N
CSID:36588, http://www.chemspider.com/Chemical-Structure.36588.html (accessed 08:05, Apr 26, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.54 (Adapted Stein & Brown method) Melting Pt (deg C): 141.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.768 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.954E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -6.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8796 Biowin2 (Non-Linear Model) : 0.7961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4653 (weeks-months) Biowin4 (Primary Survey Model) : 3.3566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0975 Biowin6 (MITI Non-Linear Model): 0.0439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1339 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): 0.00211 Pa (1.58E-005 mm Hg) Log Koa (Koawin est ): 11.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00142 Octanol/air (Koa) model: 0.0306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0489 Mackay model : 0.102 Octanol/air (Koa) model: 0.71 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.8415 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 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): 0.0756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.015E+005 Log Koc: 5.904 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 = 3.126 (BCF = 1337) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.31E+004 hours (2212 days) Half-Life from Model Lake : 5.794E+005 hours (2.414E+004 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00498 0.151 1000 Water 11.9 900 1000 Soil 62.7 1.8e+003 1000 Sediment 25.4 8.1e+003 0 Persistence Time: 1.41e+003 hr
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