Try beta.chemspider
1-[2,5-Dimethoxy-4-(methoxymethyl)phenyl]-2-propanamine
O(c1cc(c(OC)cc1COC)CC(N)C)C
InChI=1S/C13H21NO3/c1-9(14)5-10-6-13(17-4)11(8-15-2)7-12(10)16-3/h6-7,9H,5,8,14H2,1-4H3
IACSUTUTFQAPTC-UHFFFAOYSA-N
CSID:9109923, http://www.chemspider.com/Chemical-Structure.9109923.html (accessed 07:21, Apr 25, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.58 (Adapted Stein & Brown method) Melting Pt (deg C): 98.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000471 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): 9768 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3508.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.943E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -8.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7586 Biowin2 (Non-Linear Model) : 0.9141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4950 (weeks-months) Biowin4 (Primary Survey Model) : 3.6217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2814 Biowin6 (MITI Non-Linear Model): 0.1034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3080 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): 0.0628 Pa (0.000471 mm Hg) Log Koa (Koawin est ): 10.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E-005 Octanol/air (Koa) model: 0.00618 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00172 Mackay model : 0.00381 Octanol/air (Koa) model: 0.331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0058 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183.9 Log Koc: 2.265 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 = 0.608 (BCF = 4.057) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 4.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+007 hours (7.749E+005 days) Half-Life from Model Lake : 2.029E+008 hours (8.454E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.000521 2.35 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.27e+003 hr
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