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(2S)-4-(4-Chlorophenyl)-2-butanaminium
Clc1ccc(cc1)CC[C@@H]([NH3+])C
InChI=1S/C10H14ClN/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8H,2-3,12H2,1H3/p+1/t8-/m0/s1
FYNLOGUCRBHVEG-QMMMGPOBSA-O
CSID:5464844, http://www.chemspider.com/Chemical-Structure.5464844.html (accessed 06:13, Jun 13, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.10 (Adapted Stein & Brown method) Melting Pt (deg C): 52.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00939 (Modified Grain method) Subcooled liquid VP: 0.0166 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): 1180 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 440.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.923E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -4.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6862 Biowin2 (Non-Linear Model) : 0.5180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5362 (weeks-months) Biowin4 (Primary Survey Model) : 3.3921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1815 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1118 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): 2.21 Pa (0.0166 mm Hg) Log Koa (Koawin est ): 7.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-006 Octanol/air (Koa) model: 7.29E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.9E-005 Mackay model : 0.000108 Octanol/air (Koa) model: 0.000583 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.5919 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.697 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3313 Log Koc: 3.520 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 = 1.697 (BCF = 49.83) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 1.06E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 750 hours (31.25 days) Half-Life from Model Lake : 8295 hours (345.6 days) Removal In Wastewater Treatment: Total removal: 6.80 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.231 5.39 1000 Water 19 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.555 8.1e+003 0 Persistence Time: 1.03e+003 hr
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