N-Methyl-2-phenylethanamine
CNCCc1ccccc1
InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
SASNBVQSOZSTPD-UHFFFAOYSA-N
CSID:11019, http://www.chemspider.com/Chemical-Structure.11019.html (accessed 09:05, Apr 18, 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) = 1.80 Log Kow (Exper. database match) = 1.91 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 208.10 (Adapted Stein & Brown method) Melting Pt (deg C): 2.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.267 (Mean VP of Antoine & Grain methods) BP (exp database): 206 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.087e+004 log Kow used: 1.91 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-006 atm-m3/mole Group Method: 4.55E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.276E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (exp database) Log Kaw used: -4.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0198 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8720 (weeks ) Biowin4 (Primary Survey Model) : 3.6323 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3784 Biowin6 (MITI Non-Linear Model): 0.3236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5790 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): 32.7 Pa (0.245 mm Hg) Log Koa (Koawin est ): 6.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E-008 Octanol/air (Koa) model: 2.74E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.32E-006 Mackay model : 7.35E-006 Octanol/air (Koa) model: 2.19E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9427 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 994.2 Log Koc: 2.997 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 = 0.771 (BCF = 5.898) log Kow used: 1.91 (expkow database) Volatilization from Water: Henry LC: 4.55E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1497 hours (62.39 days) Half-Life from Model Lake : 1.643E+004 hours (684.7 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.355 3.17 1000 Water 32.8 360 1000 Soil 66.8 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 414 hr
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