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- 1 of 1 defined stereocentres
(2R)-1-(2,5-Dimethoxy-4-methylphenyl)-2-butanamine
CC[C@H](Cc1cc(c(cc1OC)C)OC)N
InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3/t11-/m1/s1
MLYCFWZIAJAIGW-LLVKDONJSA-N
CSID:2300980, http://www.chemspider.com/Chemical-Structure.2300980.html (accessed 18:34, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.64 (Adapted Stein & Brown method) Melting Pt (deg C): 92.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000222 (Modified Grain method) Subcooled liquid VP: 0.000995 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): 1007 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.478E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -6.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1682 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4642 (weeks-months) Biowin4 (Primary Survey Model) : 3.5860 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4737 Biowin6 (MITI Non-Linear Model): 0.3209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3064 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): 0.133 Pa (0.000995 mm Hg) Log Koa (Koawin est ): 9.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E-005 Octanol/air (Koa) model: 0.000991 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000816 Mackay model : 0.00181 Octanol/air (Koa) model: 0.0734 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.7175 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1833 Log Koc: 3.263 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 = 1.576 (BCF = 37.65) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 5.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.582E+005 hours (6592 days) Half-Life from Model Lake : 1.726E+006 hours (7.192E+004 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.0302 2.3 1000 Water 14.9 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.311 8.1e+003 0 Persistence Time: 1.46e+003 hr
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