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- 1 of 1 defined stereocentres
(1R)-1-(3-Bromophenyl)ethanamine
C[C@H](c1cccc(c1)Br)N
InChI=1S/C8H10BrN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m1/s1
LIBZHYLTOAGURM-ZCFIWIBFSA-N
CSID:17206912, http://www.chemspider.com/Chemical-Structure.17206912.html (accessed 19:29, May 21, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.25 (Adapted Stein & Brown method) Melting Pt (deg C): 43.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0271 (Modified Grain method) Subcooled liquid VP: 0.0396 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): 4157 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4750.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.716E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -4.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6958 Biowin2 (Non-Linear Model) : 0.4012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6455 (weeks-months) Biowin4 (Primary Survey Model) : 3.4488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3405 Biowin6 (MITI Non-Linear Model): 0.2192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5852 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): 5.28 Pa (0.0396 mm Hg) Log Koa (Koawin est ): 7.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E-007 Octanol/air (Koa) model: 4.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.05E-005 Mackay model : 4.55E-005 Octanol/air (Koa) model: 0.000356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.1213 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.3E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 994.3 Log Koc: 2.998 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 = 1.130 (BCF = 13.5) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 3.23E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2565 hours (106.9 days) Half-Life from Model Lake : 2.81E+004 hours (1171 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.277 6.09 1000 Water 24.1 900 1000 Soil 75.4 1.8e+003 1000 Sediment 0.16 8.1e+003 0 Persistence Time: 943 hr
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