3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methyl-1-propanamine
CNCCC=C1c2ccccc2CCc3c1cccc3
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
PHVGLTMQBUFIQQ-UHFFFAOYSA-N
CSID:4384, http://www.chemspider.com/Chemical-Structure.4384.html (accessed 23:43, Apr 19, 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) = 4.74 Log Kow (Exper. database match) = 4.51 Exper. Ref: BRODIN,A (1974) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.45 (Adapted Stein & Brown method) Melting Pt (deg C): 129.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-006 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 2.216 log Kow used: 4.51 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.456E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (exp database) Log Kaw used: -5.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8853 Biowin2 (Non-Linear Model) : 0.8224 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4919 (weeks-months) Biowin4 (Primary Survey Model) : 3.3740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0216 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0948 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): 0.00329 Pa (2.47E-005 mm Hg) Log Koa (Koawin est ): 10.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000911 Octanol/air (Koa) model: 0.00622 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0319 Mackay model : 0.0679 Octanol/air (Koa) model: 0.332 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.4055 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 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): 0.0499 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.346E+005 Log Koc: 5.638 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 = 2.773 (BCF = 592.5) log Kow used: 4.51 (expkow database) Volatilization from Water: Henry LC: 3.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.046E+004 hours (1269 days) Half-Life from Model Lake : 3.324E+005 hours (1.385E+004 days) Removal In Wastewater Treatment: Total removal: 56.56 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.00595 0.151 1000 Water 15.1 900 1000 Soil 73.3 1.8e+003 1000 Sediment 11.6 8.1e+003 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight