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N-Benzyl(2-hydroxyphenyl)methanaminium
Oc1ccccc1C[NH2+]Cc2ccccc2
InChI=1S/C14H15NO/c16-14-9-5-4-8-13(14)11-15-10-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2/p+1
FEIYUDNHQFTSBE-UHFFFAOYSA-O
CSID:5307327, http://www.chemspider.com/Chemical-Structure.5307327.html (accessed 00:49, Jul 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.39 (Adapted Stein & Brown method) Melting Pt (deg C): 116.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-006 (Modified Grain method) Subcooled liquid VP: 3.44E-005 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): 6322 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4518.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.922E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -9.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0437 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8307 (weeks ) Biowin4 (Primary Survey Model) : 3.6279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1377 Biowin6 (MITI Non-Linear Model): 0.0694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4387 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): 0.00459 Pa (3.44E-005 mm Hg) Log Koa (Koawin est ): 12.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000654 Octanol/air (Koa) model: 0.305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0231 Mackay model : 0.0497 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.9606 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.585E+004 Log Koc: 4.554 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 = 1.427 (BCF = 26.75) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.567E+007 hours (3.153E+006 days) Half-Life from Model Lake : 8.255E+008 hours (3.439E+007 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.000206 2.04 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.19 3.24e+003 0 Persistence Time: 766 hr
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