2-Methyl-3-phenyl-2-butanamine
CC(c1ccccc1)C(C)(C)N
InChI=1S/C11H17N/c1-9(11(2,3)12)10-7-5-4-6-8-10/h4-9H,12H2,1-3H3
UMWAUEZOGHNSCH-UHFFFAOYSA-N
CSID:20703, http://www.chemspider.com/Chemical-Structure.20703.html (accessed 00:27, Apr 17, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.52 (Adapted Stein & Brown method) Melting Pt (deg C): 29.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0657 (Modified Grain method) Subcooled liquid VP: 0.0718 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): 3849 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1376.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.667E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -4.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8225 Biowin2 (Non-Linear Model) : 0.9208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5979 (weeks-months) Biowin4 (Primary Survey Model) : 3.4384 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3599 Biowin6 (MITI Non-Linear Model): 0.2402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1001 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): 9.57 Pa (0.0718 mm Hg) Log Koa (Koawin est ): 6.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E-007 Octanol/air (Koa) model: 1.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.13E-005 Mackay model : 2.51E-005 Octanol/air (Koa) model: 0.000108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5140 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2705 Log Koc: 3.432 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 = 1.322 (BCF = 21.01) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 1.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 395 hours (16.46 days) Half-Life from Model Lake : 4417 hours (184 days) Removal In Wastewater Treatment: Total removal: 3.63 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.405 9 1000 Water 21.9 900 1000 Soil 77.5 1.8e+003 1000 Sediment 0.229 8.1e+003 0 Persistence Time: 964 hr
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