2-Chloro-2-phenylethanamine
c1ccc(cc1)C(CN)Cl
InChI=1S/C8H10ClN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H,6,10H2
IUAYUYABWKLCER-UHFFFAOYSA-N
CSID:89519, http://www.chemspider.com/Chemical-Structure.89519.html (accessed 19:59, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.95 (Adapted Stein & Brown method) Melting Pt (deg C): 26.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0611 (Modified Grain method) Subcooled liquid VP: 0.0635 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): 2.379e+004 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6837.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.259E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -4.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8440 Biowin2 (Non-Linear Model) : 0.8647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7285 (weeks-months) Biowin4 (Primary Survey Model) : 3.5708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3643 Biowin6 (MITI Non-Linear Model): 0.1682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7988 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): 8.47 Pa (0.0635 mm Hg) Log Koa (Koawin est ): 6.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E-007 Octanol/air (Koa) model: 1.15E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-005 Mackay model : 2.83E-005 Octanol/air (Koa) model: 9.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0447 E-12 cm3/molecule-sec Half-Life = 1.769 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.234 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1186 Log Koc: 3.074 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 = 0.640 (BCF = 4.37) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 2.86E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2555 hours (106.5 days) Half-Life from Model Lake : 2.798E+004 hours (1166 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.16 42.5 1000 Water 33.4 900 1000 Soil 65.3 1.8e+003 1000 Sediment 0.0996 8.1e+003 0 Persistence Time: 871 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight