Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
[(2S,3S)-3-Hydroxy-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]-N,N-dimethylmethanaminium
C[NH+](C)C[C@H]1[C@@](Oc2ccccc2O1)(c3ccccc3)O
InChI=1S/C17H19NO3/c1-18(2)12-16-17(19,13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20-16/h3-11,16,19H,12H2,1-2H3/p+1/t16-,17-/m0/s1
QTMIOKJVXMNHMR-IRXDYDNUSA-O
CSID:687744, http://www.chemspider.com/Chemical-Structure.687744.html (accessed 21:30, May 18, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.25 (Adapted Stein & Brown method) Melting Pt (deg C): 145.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-008 (Modified Grain method) Subcooled liquid VP: 2.23E-007 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): 1109 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 441.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.537E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -12.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6144 Biowin2 (Non-Linear Model) : 0.7869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0074 (months ) Biowin4 (Primary Survey Model) : 3.1537 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3731 Biowin6 (MITI Non-Linear Model): 0.1104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9514 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): 2.97E-005 Pa (2.23E-007 mm Hg) Log Koa (Koawin est ): 14.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.101 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.785 Mackay model : 0.89 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.1959 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 648.7 Log Koc: 2.812 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 = 1.227 (BCF = 16.87) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 1.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.105E+010 hours (2.544E+009 days) Half-Life from Model Lake : 6.66E+011 hours (2.775E+010 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 4.97e-007 1.68 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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