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- Charge
- 1 of 1 defined stereocentres
(2R)-[(4-Chlorophenyl)amino](phenyl)acetate
Clc2ccc(N[C@H](c1ccccc1)C([O-])=O)cc2
InChI=1S/C14H12ClNO2/c15-11-6-8-12(9-7-11)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)/p-1/t13-/m1/s1
DPUWGZGZBBLNHZ-CYBMUJFWSA-M
CSID:5363025, http://www.chemspider.com/Chemical-Structure.5363025.html (accessed 19:37, Jul 5, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.09 (Adapted Stein & Brown method) Melting Pt (deg C): 148.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-007 (Modified Grain method) Subcooled liquid VP: 9.25E-006 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): 183.7 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 290.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.616E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -8.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4076 Biowin2 (Non-Linear Model) : 0.1008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6659 (weeks-months) Biowin4 (Primary Survey Model) : 3.5869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0274 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2648 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): 0.00123 Pa (9.25E-006 mm Hg) Log Koa (Koawin est ): 11.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00243 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0808 Mackay model : 0.163 Octanol/air (Koa) model: 0.904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.1323 E-12 cm3/molecule-sec Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.123 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 378.6 Log Koc: 2.578 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 = 0.500 (BCF = 3.162) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 3.71E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.553E+007 hours (1.064E+006 days) Half-Life from Model Lake : 2.785E+008 hours (1.16E+007 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000319 8.25 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.226 8.1e+003 0 Persistence Time: 1.75e+003 hr
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